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

• ChemBase编号: 675960
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n12c(nc(cc1NC[C@@H]1CC[C@@H](C(=O)NC)CC1)CCC)ccn2
• Canonical SMILES: CCCc1cc(NC[C@@H]2CC[C@H](CC2)C(=O)NC)n2c(n1)ccn2
• InChI: InChI=1S/C18H27N5O/c1-3-4-15-11-17(23-16(22-15)9-10-21-23)20-12-13-5-7-14(8-6-13)18(24)19-2/h9-11,13-14,20H,3-8,12H2,1-2H3,(H,19,24)/t13-,14-
• InChIKey: TUAIZRPYVQGMBA-HDJSIYSDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.736353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2452288
• LogD (pH = 7.4): 2.2452772
• Log P: 2.2452776
• 摩尔折射率: 105.7439 cm^3
• 极化性: 36.024315 Å^3
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.66
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 6