(1r,4r)-4-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]cyclohexane-1-carboxamide

• ChemBase编号: 360802
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n12c(c(c(n1)C)C)nc(cc2NC[C@H]1CC[C@H](C(=O)N)CC1)C
• Canonical SMILES: Cc1cc(NC[C@@H]2CC[C@H](CC2)C(=O)N)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H25N5O/c1-10-8-15(22-17(20-10)11(2)12(3)21-22)19-9-13-4-6-14(7-5-13)16(18)23/h8,13-14,19H,4-7,9H2,1-3H3,(H2,18,23)/t13-,14-
• InChIKey: DFWKMZKPURQCRS-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]cyclohexane-1-carboxamide
• IUPAC传统名: (1r,4r)-4-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]cyclohexane-1-carboxamide
• 别名: trans-4-{[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.119583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5209583
• LogD (pH = 7.4): 1.5212845
• Log P: 1.5212886
• 摩尔折射率: 101.252 cm^3
• 极化性: 34.027115 Å^3
• 极化表面积: 85.31 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: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.28
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 4