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

• ChemBase编号: 378203
• 分子式: C18H28N8
• 平均质量: 356.46852
• 单一同位素质量: 356.24369294
• SMILES: n1n(cc(n1)CN1CC(CCC1)C)C1CCN(c2nc(ncc2)N)CC1
• Canonical SMILES: CC1CCCN(C1)Cc1nnn(c1)C1CCN(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C18H28N8/c1-14-3-2-8-24(11-14)12-15-13-26(23-22-15)16-5-9-25(10-6-16)17-4-7-20-18(19)21-17/h4,7,13-14,16H,2-3,5-6,8-12H2,1H3,(H2,19,20,21)
• InChIKey: SKCIUWOEEVDIDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.6971712
• 摩尔折射率: 115.5263 cm^3
• 极化性: 38.43284 Å^3
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.831198
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5711054
• LogD (pH = 7.4): 1.1172113

Provided by Chembridge

• Log P: 1.47
• LOG S: -2.04
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1