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

• ChemBase编号: 520679
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1nnn(c1)CC1CCCNC1)C
• InChI: InChI=1S/C16H24N8O/c1-17-16-19-7-13(8-20-16)9-23(2)15(25)14-11-24(22-21-14)10-12-4-3-5-18-6-12/h7-8,11-12,18H,3-6,9-10H2,1-2H3,(H,17,19,20)
• InChIKey: YMNHSLAQNKZVPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.4301808
• LogD (pH = 7.4): -2.9577367
• Log P: -0.19748464
• 摩尔折射率: 108.1105 cm^3
• 极化性: 35.382065 Å^3
• 极化表面积: 100.86 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: -0.83
• LOG S: -2.31
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 6