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

• ChemBase编号: 566686
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c(nc(cc1NC[C@H]1CC[C@H](C(=O)N)CC1)c1ccccc1)ccn2
• Canonical SMILES: NC(=O)[C@@H]1CC[C@H](CC1)CNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c21-20(26)16-8-6-14(7-9-16)13-22-19-12-17(15-4-2-1-3-5-15)24-18-10-11-23-25(18)19/h1-5,10-12,14,16,22H,6-9,13H2,(H2,21,26)/t14-,16-
• InChIKey: YFXDNPXIDDFSOL-KOMQPUFPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.357042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.778163
• LogD (pH = 7.4): 2.778202
• Log P: 2.7782025
• 摩尔折射率: 111.792 cm^3
• 极化性: 39.691967 Å^3
• 极化表面积: 85.31 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: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.9
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 5