5-(Aminomethyl)-6-(2,4-Dichlorophenyl)-2-(3,5-Dimethoxyphenyl)Pyrimidin-4-Amine
Thuốc Gốc
Small Molecule
CTHH: C19H18Cl2N4O2
PTK: 405.278
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
405.278
Monoisotopic mass
404.080681254
InChI
InChI=1S/C19H18Cl2N4O2/c1-26-12-5-10(6-13(8-12)27-2)19-24-17(15(9-22)18(23)25-19)14-4-3-11(20)7-16(14)21/h3-8H,9,22H2,1-2H3,(H2,23,24,25)
InChI Key
InChIKey=RCJFINNFYUNFGH-UHFFFAOYSA-N
IUPAC Name
5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine
Traditional IUPAC Name
5-(aminomethyl)-6-(2,4-dichlorophenyl)-2-(3,5-dimethoxyphenyl)pyrimidin-4-amine
SMILES
COC1=CC(=CC(OC)=C1)C1=NC(=C(CN)C(N)=N1)C1=CC=C(Cl)C=C1Cl
Độ hòa tan
1.23e-02 g/l
logP
4.16
logS
-4.5
pKa (strongest acidic)
19.77
pKa (Strongest Basic)
8.8
PSA
96.28 Å2
Refractivity
118.92 m3·mol-1
Polarizability
41.44 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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