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

• ChemBase编号: 631478
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)N(CCCN(C)C)C
• Canonical SMILES: CN(CCCN(c1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)C)C
• InChI: InChI=1S/C20H28N6O/c1-15(27)26-13-8-17-18(14-26)22-19(16-6-9-21-10-7-16)23-20(17)25(4)12-5-11-24(2)3/h6-7,9-10H,5,8,11-14H2,1-4H3
• InChIKey: VXRUNPGMZSSLEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(dimethylamino)propyl](methyl)amino}-2-(pyridin-4-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-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: N-(7-acetyl-2-pyridin-4-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): -1.9731297
• LogD (pH = 7.4): -0.48941824
• Log P: 1.503053
• 摩尔折射率: 119.2044 cm^3
• 极化性: 41.31151 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: 0.74
• LOG S: -2.52
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6