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

• ChemBase编号: 319042
• 分子式: C12H17N7O
• 平均质量: 275.30968
• 单一同位素质量: 275.1494582
• SMILES: c1(nc(c(C(=O)NCc2nc([nH]n2)C)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C12H17N7O/c1-7-9(5-14-12(15-7)19(3)4)11(20)13-6-10-16-8(2)17-18-10/h5H,6H2,1-4H3,(H,13,20)(H,16,17,18)
• InChIKey: NHNLPPZKINQCCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045206
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.11017778
• LogD (pH = 7.4): 0.1021576
• Log P: 0.111618854
• 摩尔折射率: 77.089 cm^3
• 极化性: 27.160904 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -2.65
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4