4-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 371292
• 分子式: C14H19N7S
• 平均质量: 317.41256
• 单一同位素质量: 317.14226464
• SMILES: c12c(nc(s1)N)CCN(c1nc(nc(c1)N1CCCC1)N)C2
• Canonical SMILES: Nc1nc(cc(n1)N1CCCC1)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C14H19N7S/c15-13-18-11(20-4-1-2-5-20)7-12(19-13)21-6-3-9-10(8-21)22-14(16)17-9/h7H,1-6,8H2,(H2,16,17)(H2,15,18,19)
• InChIKey: OPNMSKZECPEMHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 5-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.26
• LOG S: -3.45
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.8634104
• LogD (pH = 7.4): 2.0512815
• Log P: 2.151137
• 摩尔折射率: 90.9045 cm^3
• 极化性: 31.856426 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 16.564291
• 质子受体: 7
• 质子供体: 2