7-cyclobutanecarbonyl-N,N-dimethyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 623287
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)C1CCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)C1CCC1
• InChI: InChI=1S/C20H24N4O/c1-23(2)19-16-11-12-24(20(25)15-9-6-10-15)13-17(16)21-18(22-19)14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13H2,1-2H3
• InChIKey: QIECFFCTWDDBHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclobutanecarbonyl-N,N-dimethyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-cyclobutanecarbonyl-N,N-dimethyl-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclobutylcarbonyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.763822
• LogD (pH = 7.4): 3.7978814
• Log P: 3.7983336
• 摩尔折射率: 110.477 cm^3
• 极化性: 38.11341 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: 2.75
• LOG S: -4.0
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3