1-[2-(dimethylamino)-4-{[1-(4-methylpyridin-2-yl)propyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 471779
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)NC(c1nccc(c1)C)CC
• Canonical SMILES: CCC(c1nccc(c1)C)Nc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C20H28N6O/c1-6-16(17-11-13(2)7-9-21-17)22-19-15-8-10-26(14(3)27)12-18(15)23-20(24-19)25(4)5/h7,9,11,16H,6,8,10,12H2,1-5H3,(H,22,23,24)
• InChIKey: ATCCPLKQGYEGAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{[1-(4-methylpyridin-2-yl)propyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-{[1-(4-methylpyridin-2-yl)propyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~2~,N~2~-dimethyl-N~4~-[1-(4-methylpyridin-2-yl)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

Provided by Chembridge

• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.91

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.743643
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8369242
• LogD (pH = 7.4): 2.3727496
• Log P: 2.3864331
• 摩尔折射率: 109.1981 cm^3
• 极化性: 40.161625 Å^3
• 极化表面积: 74.25 Å^2