4-[4-(4-{[cyclohexyl(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 328659
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: n1n(cc(n1)CN(C1CCCCC1)C)C1CCN(c2nc(ncc2)N)CC1
• Canonical SMILES: CN(C1CCCCC1)Cc1nnn(c1)C1CCN(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C19H30N8/c1-25(16-5-3-2-4-6-16)13-15-14-27(24-23-15)17-8-11-26(12-9-17)18-7-10-21-19(20)22-18/h7,10,14,16-17H,2-6,8-9,11-13H2,1H3,(H2,20,21,22)
• InChIKey: JWYJQQPNUYRBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-{[cyclohexyl(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[4-(4-{[cyclohexyl(methyl)amino]methyl}-1,2,3-triazol-1-yl)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4-[4-(4-{[cyclohexyl(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.831198
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4786252
• LogD (pH = 7.4): 1.3507396
• Log P: 2.281103
• 摩尔折射率: 119.9269 cm^3
• 极化性: 40.27147 Å^3
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.42
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 5