N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 853729
• 分子式: C16H25N9O
• 平均质量: 359.4294
• 单一同位素质量: 359.21820647
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1nnn(c1)CCN1CCNCC1)C
• InChI: InChI=1S/C16H25N9O/c1-17-16-19-9-13(10-20-16)11-23(2)15(26)14-12-25(22-21-14)8-7-24-5-3-18-4-6-24/h9-10,12,18H,3-8,11H2,1-2H3,(H,17,19,20)
• InChIKey: OVOBYWDWVGWZAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.0089345
• LogD (pH = 7.4): -2.6848867
• Log P: -0.86068416
• 摩尔折射率: 112.0094 cm^3
• 极化性: 36.911514 Å^3
• 极化表面积: 104.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -2.48
• LOG S: -1.01
• 极化表面积: 104.1 Å^2
• 可自由旋转的化学键: 7