4-{4-[(1H-imidazol-2-ylmethyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide

• ChemBase编号: 822173
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)NCc1ncc[nH]1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc(NCc2ncc[nH]2)c2c(n1)CNCC2
• InChI: InChI=1S/C18H19N7O/c19-16(26)11-1-3-12(4-2-11)17-24-14-9-20-6-5-13(14)18(25-17)23-10-15-21-7-8-22-15/h1-4,7-8,20H,5-6,9-10H2,(H2,19,26)(H,21,22)(H,23,24,25)
• InChIKey: NZLVLKUAAGTNOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1H-imidazol-2-ylmethyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• IUPAC传统名: 4-{4-[(1H-imidazol-2-ylmethyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• 别名: 4-{4-[(1H-imidazol-2-ylmethyl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl}benzamide

理论计算性质

JChem

• Acid pKa: 12.596844
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.405272
• LogD (pH = 7.4): -0.012757453
• Log P: 0.81004614
• 摩尔折射率: 110.6489 cm^3
• 极化性: 37.272892 Å^3
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -1.06
• LOG S: -2.15
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 5