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

• ChemBase编号: 491212
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c12c(nc(nc1CN(C(=O)c1c3c(nc(c1)C)c(ccc3)C)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C22H25N5O/c1-13-7-6-8-16-18(11-14(2)23-20(13)16)22(28)27-10-9-17-19(12-27)24-15(3)25-21(17)26(4)5/h6-8,11H,9-10,12H2,1-5H3
• InChIKey: CAVMFYXUFSOXTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,8-dimethylquinoline-4-carbonyl)-N,N,2-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-(2,8-dimethylquinoline-4-carbonyl)-N,N,2-trimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(2,8-dimethyl-4-quinolinyl)carbonyl]-N,N,2-trimethyl-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): 3.2058306
• LogD (pH = 7.4): 3.4008102
• Log P: 3.4039378
• 摩尔折射率: 111.9146 cm^3
• 极化性: 42.491154 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: 1.98
• LOG S: -3.63
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2