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

• ChemBase编号: 336429
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: n1c(nc2c(c1NCCc1ncnn1C)CCNC2)c1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc(NCCc2ncnn2C)c2c(n1)CNCC2
• InChI: InChI=1S/C19H22N8O/c1-27-16(23-11-24-27)7-9-22-19-14-6-8-21-10-15(14)25-18(26-19)13-4-2-12(3-5-13)17(20)28/h2-5,11,21H,6-10H2,1H3,(H2,20,28)(H,22,25,26)
• InChIKey: XFYRQWDKILQJIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997982
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.7815053
• LogD (pH = 7.4): -0.025482666
• Log P: 0.7734589
• 摩尔折射率: 130.471 cm^3
• 极化性: 39.918236 Å^3
• 极化表面积: 123.64 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: 6
• 质子供体: 3
• Log P: -1.0
• LOG S: -2.42
• 极化表面积: 123.64 Å^2
• 可自由旋转的化学键: 6