N-(1-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 733655
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C18H26N8O/c19-13-2-4-15(5-3-13)26-12-16(23-24-26)17(27)25-10-6-14(7-11-25)22-18-20-8-1-9-21-18/h1,8-9,12-15H,2-7,10-11,19H2,(H,20,21,22)/t13-,15+
• InChIKey: PYXBDPSEUUYPST-OTVXOJSOSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(1-{1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)pyrimidin-2-amine
• 别名: N-(1-{[1-(cis-4-aminocyclohexyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperidin-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.167872
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9834664
• LogD (pH = 7.4): -2.693512
• Log P: 0.047679257
• 摩尔折射率: 114.4845 cm^3
• 极化性: 38.33511 Å^3
• 极化表面积: 114.85 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: 6
• 质子供体: 2
• Log P: -1.27
• LOG S: -2.13
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 4