7-cyclobutanecarbonyl-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 379709
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C1CCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)C1CCC1
• InChI: InChI=1S/C19H23N5O/c1-23(2)18-15-8-11-24(19(25)14-4-3-5-14)12-16(15)21-17(22-18)13-6-9-20-10-7-13/h6-7,9-10,14H,3-5,8,11-12H2,1-2H3
• InChIKey: CSIUTPWRDINETE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclobutanecarbonyl-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-cyclobutanecarbonyl-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclobutylcarbonyl)-N,N-dimethyl-2-(4-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.536788
• LogD (pH = 7.4): 2.5642061
• Log P: 2.5645664
• 摩尔折射率: 108.3201 cm^3
• 极化性: 37.213245 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.93
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3