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

• ChemBase编号: 333256
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(N1Cc2c(c(ncn2)N(C)C)CC1)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)N2CCc3c(C2)ncnc3N(C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H23N5O/c1-13-6-5-7-15-17(10-14(2)24-19(13)15)21(27)26-9-8-16-18(11-26)22-12-23-20(16)25(3)4/h5-7,10,12H,8-9,11H2,1-4H3
• InChIKey: RKOQGSKAWAOFFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,8-dimethylquinoline-4-carbonyl)-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(2,8-dimethylquinoline-4-carbonyl)-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(2,8-dimethylquinolin-4-yl)carbonyl]-N,N-dimethyl-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): 2.6739
• LogD (pH = 7.4): 2.6981926
• Log P: 2.698509
• 摩尔折射率: 107.2902 cm^3
• 极化性: 40.724834 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.29
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2