N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine
Thuốc Gốc
Small Molecule
CTHH: C19H17F2N7
PTK: 381.382
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
381.382
Monoisotopic mass
381.151349989
InChI
InChI=1S/C19H17F2N7/c1-2-12-10-26-28-16(23-7-11-8-24-19(22)25-9-11)6-15(27-18(12)28)17-13(20)4-3-5-14(17)21/h3-6,8-10,23H,2,7H2,1H3,(H2,22,24,25)
InChI Key
InChIKey=HQPVGVSQPQVZLD-UHFFFAOYSA-N
IUPAC Name
5-({[5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyrimidin-2-amine
Traditional IUPAC Name
5-({[5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyrimidin-2-amine
SMILES
CCC1=C2N=C(C=C(NCC3=CN=C(N)N=C3)N2N=C1)C1=C(F)C=CC=C1F
Độ hòa tan
2.18e-02 g/l
logP
3.14
logS
-4.2
pKa (strongest acidic)
16.58
pKa (Strongest Basic)
3.27
PSA
94.02 Å2
Refractivity
113.98 m3·mol-1
Polarizability
38.4 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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