2-methyl-N,N-bis(propan-2-yl)-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase编号: 380767
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)N(C(C)C)C(C)C)CC2)N1CCCC1
• Canonical SMILES: CC(N(C(=O)N1CCc2c(C1)nc(nc2N1CCCC1)C)C(C)C)C
• InChI: InChI=1S/C19H31N5O/c1-13(2)24(14(3)4)19(25)23-11-8-16-17(12-23)20-15(5)21-18(16)22-9-6-7-10-22/h13-14H,6-12H2,1-5H3
• InChIKey: CYZKOVUVHZRJEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N,N-bis(propan-2-yl)-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC传统名: N,N-diisopropyl-2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• 别名: N,N-diisopropyl-2-methyl-4-pyrrolidin-1-yl-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7403796
• LogD (pH = 7.4): 2.9131532
• Log P: 2.9158702
• 摩尔折射率: 102.036 cm^3
• 极化性: 38.104435 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.91
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3