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

• ChemBase编号: 830395
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12c(N(Cc3nc(on3)CC(C)C)C)ncnc1CN(C(=O)C1CC1)CC2
• Canonical SMILES: CC(Cc1onc(n1)CN(c1ncnc2c1CCN(C2)C(=O)C1CC1)C)C
• InChI: InChI=1S/C19H26N6O2/c1-12(2)8-17-22-16(23-27-17)10-24(3)18-14-6-7-25(19(26)13-4-5-13)9-15(14)20-11-21-18/h11-13H,4-10H2,1-3H3
• InChIKey: AKLOUPDOYDVZMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5244777
• LogD (pH = 7.4): 2.5410917
• Log P: 2.541308
• 摩尔折射率: 103.4215 cm^3
• 极化性: 38.032673 Å^3
• 极化表面积: 88.25 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: 6
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.76
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6