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

• ChemBase编号: 402796
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1c(nc2c(c1NCc1n(cnc1)CC(C)C)CCNC2)c1cnccc1
• Canonical SMILES: CC(Cn1cncc1CNc1nc(nc2c1CCNC2)c1cccnc1)C
• InChI: InChI=1S/C20H25N7/c1-14(2)12-27-13-23-9-16(27)10-24-20-17-5-7-22-11-18(17)25-19(26-20)15-4-3-6-21-8-15/h3-4,6,8-9,13-14,22H,5,7,10-12H2,1-2H3,(H,24,25,26)
• InChIKey: GLEJUBZQEJBIEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.98195
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1882766
• LogD (pH = 7.4): 1.1092417
• Log P: 1.9374654
• 摩尔折射率: 118.605 cm^3
• 极化性: 40.831028 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: 0.32
• LOG S: -2.42
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6