2-(4-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-1-yl)-N-phenylacetamide

• ChemBase编号: 863707
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c2c(nc(n1)C)CNCC2)N1CCN(CC(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1)CN1CCN(CC1)c1nc(C)nc2c1CCNC2
• InChI: InChI=1S/C20H26N6O/c1-15-22-18-13-21-8-7-17(18)20(23-15)26-11-9-25(10-12-26)14-19(27)24-16-5-3-2-4-6-16/h2-6,21H,7-14H2,1H3,(H,24,27)
• InChIKey: ZMUZMQPAPPGMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-1-yl)-N-phenylacetamide
• IUPAC传统名: 2-(4-{2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-1-yl)-N-phenylacetamide
• 别名: 2-[4-(2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.501006
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.85408497
• LogD (pH = 7.4): 1.3317313
• Log P: 1.9402028
• 摩尔折射率: 108.5362 cm^3
• 极化性: 40.31892 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.71
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4