N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 825780
• 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)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H26N8O/c19-13-4-6-15(7-5-13)26-12-16(23-24-26)17(27)22-14-3-1-10-25(11-14)18-20-8-2-9-21-18/h2,8-9,12-15H,1,3-7,10-11,19H2,(H,22,27)/t13-,14?,15+
• InChIKey: RTBQIKBDKIPWGX-LNKTZMHHSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.838037
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1133726
• LogD (pH = 7.4): -1.8233137
• Log P: 0.75743383
• 摩尔折射率: 113.6018 cm^3
• 极化性: 38.334816 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: 0.05
• LOG S: -3.25
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 4