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

• ChemBase编号: 368093
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: C1(C(=O)N2Cc3c(c(ncn3)N(C)C)CC2)(CC1)c1ccccc1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C19H22N4O/c1-22(2)17-15-8-11-23(12-16(15)20-13-21-17)18(24)19(9-10-19)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3
• InChIKey: VXTZZTWIIIKLQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(1-phenylcyclopropanecarbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-(1-phenylcyclopropanecarbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-[(1-phenylcyclopropyl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.490646
• LogD (pH = 7.4): 2.5112338
• Log P: 2.5115027
• 摩尔折射率: 95.0609 cm^3
• 极化性: 35.583897 Å^3
• 极化表面积: 49.33 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: 1.98
• LOG S: -3.24
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3