2,6-dimethyl-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]pyrimidine-4-carboxamide

• ChemBase编号: 769187
• 分子式: C12H16N6O
• 平均质量: 260.29504
• 单一同位素质量: 260.13855916
• SMILES: n1nc(cn1CCNC(=O)c1nc(nc(c1)C)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCCn1nnc(c1)C
• InChI: InChI=1S/C12H16N6O/c1-8-6-11(15-10(3)14-8)12(19)13-4-5-18-7-9(2)16-17-18/h6-7H,4-5H2,1-3H3,(H,13,19)
• InChIKey: JXQRRXJNUQHEHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.093137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.009474031
• LogD (pH = 7.4): -0.00935512
• Log P: -0.009353522
• 摩尔折射率: 81.4822 cm^3
• 极化性: 25.940577 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 0.62
• LOG S: -1.63
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4