N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 714763
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: n1c(c2c(nc1c1ncccc1)CNCC2)NCC1(CC1)Cn1cncc1
• Canonical SMILES: c1ccc(nc1)c1nc(NCC2(CC2)Cn2cncc2)c2c(n1)CNCC2
• InChI: InChI=1S/C20H23N7/c1-2-7-23-16(3-1)19-25-17-11-21-8-4-15(17)18(26-19)24-12-20(5-6-20)13-27-10-9-22-14-27/h1-3,7,9-10,14,21H,4-6,8,11-13H2,(H,24,25,26)
• InChIKey: VXKPKNQRJQLVNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.710342
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.269168
• LogD (pH = 7.4): 1.0600837
• Log P: 1.9128631
• 摩尔折射率: 115.9102 cm^3
• 极化性: 40.110302 Å^3
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.08
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6