N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 564123
• 分子式: C16H24N8O2
• 平均质量: 360.41416
• 单一同位素质量: 360.20222205
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H24N8O2/c1-10-8-14(25)21-16(20-10)19-7-6-18-15(26)13-9-24(23-22-13)12-4-2-11(17)3-5-12/h8-9,11-12H,2-7,17H2,1H3,(H,18,26)(H2,19,20,21,25)/t11-,12+
• InChIKey: LTZYQRKFRPHRKL-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.081902
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.7276897
• LogD (pH = 7.4): -3.0504603
• Log P: -1.5422208
• 摩尔折射率: 108.0359 cm^3
• 极化性: 35.953354 Å^3
• 极化表面积: 139.32 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: 4
• Log P: -1.76
• LOG S: -1.64
• 极化表面积: 143.61 Å^2
• 可自由旋转的化学键: 6