5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine
Thuốc Gốc
Small Molecule
CTHH: C19H12Cl2N6S
PTK: 427.31
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
427.31
Monoisotopic mass
426.022120518
InChI
InChI=1S/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2
InChI Key
InChIKey=AHPKUZJCNHGFQA-UHFFFAOYSA-N
IUPAC Name
{[5-(2,3-dichlorophenyl)-7-[(pyridin-4-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanyl}formonitrile
Traditional IUPAC Name
{[5-(2,3-dichlorophenyl)-7-[(pyridin-4-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]sulfanyl}formonitrile
SMILES
ClC1=C(Cl)C(=CC=C1)C1=NC2=C(SC#N)C=NN2C(NCC2=CC=NC=C2)=C1
Độ hòa tan
7.60e-03 g/l
logP
4.26
logS
-4.8
pKa (Strongest Basic)
5.02
PSA
78.9 Å2
Refractivity
123.92 m3·mol-1
Polarizability
42.16 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
1
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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