2-(dimethylamino)-4-methyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 751339
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n1c(n[nH]c1CCNC(=O)c1c(nc(nc1)N(C)C)C)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H20N8O/c1-11-13(10-20-17(21-11)25(2)3)16(26)19-8-6-14-22-15(24-23-14)12-5-4-7-18-9-12/h4-5,7,9-10H,6,8H2,1-3H3,(H,19,26)(H,22,23,24)
• InChIKey: CBYLRNJPIUEUKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.9853497
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.90279245
• LogD (pH = 7.4): 0.8147244
• Log P: 0.9119717
• 摩尔折射率: 110.4182 cm^3
• 极化性: 36.566868 Å^3
• 极化表面积: 112.58 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: 2
• Log P: 1.44
• LOG S: -3.0
• 极化表面积: 112.58 Å^2
• 可自由旋转的化学键: 6