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

• ChemBase编号: 506040
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1c(c2c(nc1c1ncccc1)CNCC2)N(Cc1nc(on1)CC(C)C)C
• Canonical SMILES: CC(Cc1onc(n1)CN(c1nc(nc2c1CCNC2)c1ccccn1)C)C
• InChI: InChI=1S/C20H25N7O/c1-13(2)10-18-24-17(26-28-18)12-27(3)20-14-7-9-21-11-16(14)23-19(25-20)15-6-4-5-8-22-15/h4-6,8,13,21H,7,9-12H2,1-3H3
• InChIKey: YGRRICCSZAOUMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1759517
• LogD (pH = 7.4): 2.930583
• Log P: 3.7019603
• 摩尔折射率: 119.3386 cm^3
• 极化性: 40.975494 Å^3
• 极化表面积: 92.86 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: 7
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.98
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 6