7-(1-aminocyclopropanecarbonyl)-N,N-dimethyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 399725
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)C1(CC1)N)CC2)N(C)C
• Canonical SMILES: O=C(C1(N)CC1)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-23(2)17-14-8-11-24(18(25)19(20)9-10-19)12-15(14)21-16(22-17)13-6-4-3-5-7-13/h3-7H,8-12,20H2,1-2H3
• InChIKey: NDQAFSSUMMTTCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-aminocyclopropanecarbonyl)-N,N-dimethyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(1-aminocyclopropanecarbonyl)-N,N-dimethyl-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(1-aminocyclopropyl)carbonyl]-N,N-dimethyl-2-phenyl-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: 1
• LogD (pH = 5.5): -0.44743234
• LogD (pH = 7.4): 1.3008375
• Log P: 2.222347
• 摩尔折射率: 109.0875 cm^3
• 极化性: 37.79565 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 0.98
• LOG S: -2.5
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3