N,N,2-trimethyl-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 736994
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c(nc(nc1CN(C(=O)c1c3NCCCc3ccc1)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C20H25N5O/c1-13-22-17-12-25(11-9-15(17)19(23-13)24(2)3)20(26)16-8-4-6-14-7-5-10-21-18(14)16/h4,6,8,21H,5,7,9-12H2,1-3H3
• InChIKey: HMVVVSHGUSXFSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N,2-trimethyl-7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N,2-trimethyl-7-(1,2,3,4-tetrahydroquinolin-8-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.343494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0121872
• LogD (pH = 7.4): 3.2048287
• Log P: 3.2079263
• 摩尔折射率: 106.465 cm^3
• 极化性: 38.19877 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.61
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2