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

• ChemBase编号: 318135
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)N(CCCN(C)C)C
• Canonical SMILES: CN(CCCN(c1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1)C)C
• InChI: InChI=1S/C20H28N6O/c1-15(27)26-13-9-16-18(14-26)22-19(17-8-5-6-10-21-17)23-20(16)25(4)12-7-11-24(2)3/h5-6,8,10H,7,9,11-14H2,1-4H3
• InChIKey: CRURINQVAQTZJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5610694
• LogD (pH = 7.4): -0.10198157
• Log P: 1.890166
• 摩尔折射率: 118.8324 cm^3
• 极化性: 41.31989 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.67
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6