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

• ChemBase编号: 397848
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1ccc(cc1)OC)CC2)N(C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C22H23N5O2/c1-26(2)21-18-10-13-27(22(28)16-4-6-17(29-3)7-5-16)14-19(18)24-20(25-21)15-8-11-23-12-9-15/h4-9,11-12H,10,13-14H2,1-3H3
• InChIKey: OGTWQMONNSUCNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-methoxybenzoyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(4-methoxybenzoyl)-N,N-dimethyl-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(4-methoxybenzoyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9349327
• LogD (pH = 7.4): 2.9623158
• Log P: 2.9626753
• 摩尔折射率: 123.4536 cm^3
• 极化性: 42.468872 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.57
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4