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

• ChemBase编号: 449695
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1c(nc2c(c1NCCc1nc[nH]c1)CCNC2)c1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc(NCCc2c[nH]cn2)c2c(n1)CNCC2
• InChI: InChI=1S/C19H21N7O/c20-17(27)12-1-3-13(4-2-12)18-25-16-10-21-7-6-15(16)19(26-18)23-8-5-14-9-22-11-24-14/h1-4,9,11,21H,5-8,10H2,(H2,20,27)(H,22,24)(H,23,25,26)
• InChIKey: UJBHKYOIZIMMIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 4
• Log P: -0.45
• LOG S: -2.77
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): -2.5408556
• LogD (pH = 7.4): 0.090058655
• Log P: 0.963688
• 摩尔折射率: 115.4991 cm^3
• 极化性: 39.0386 Å^3
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.86628
• 质子受体: 6
• 质子供体: 4