N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 488779
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1c(n(nc1C)CCCNC(=O)c1cnc(nc1)c1ccncc1)C
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C17H19N7O/c1-12-22-13(2)24(23-12)9-3-6-19-17(25)15-10-20-16(21-11-15)14-4-7-18-8-5-14/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,19,25)
• InChIKey: YOQMLNZDWMGYOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.143137
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4673379
• LogD (pH = 7.4): 0.47020647
• Log P: 0.47024384
• 摩尔折射率: 116.0486 cm^3
• 极化性: 35.33861 Å^3
• 极化表面积: 98.48 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: 1
• Log P: -0.35
• LOG S: -2.67
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 6