N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 633017
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1n[nH]c2c1CCC2)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H24N6O2S/c1-26(24,25)15-10-20-17(21-16(15)11-4-3-7-18-8-11)19-9-14-12-5-2-6-13(12)22-23-14/h10-11,18H,2-9H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: IPGOCVWROMLLGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: 5-(methylsulfonyl)-4-piperidin-3-yl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.787184
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.820355
• LogD (pH = 7.4): -1.5657387
• Log P: 0.31437185
• 摩尔折射率: 102.4253 cm^3
• 极化性: 38.51736 Å^3
• 极化表面积: 112.66 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: 6
• 质子供体: 3
• Log P: -0.17
• LOG S: -2.1
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 5