1-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxamide

• ChemBase编号: 650151
• 分子式: C12H18N4O3S
• 平均质量: 298.36132
• 单一同位素质量: 298.10996146
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)NC1(C(=O)N)CCCC1
• Canonical SMILES: Cc1ncc(c(n1)NC1(CCCC1)C(=O)N)S(=O)(=O)C
• InChI: InChI=1S/C12H18N4O3S/c1-8-14-7-9(20(2,18)19)10(15-8)16-12(11(13)17)5-3-4-6-12/h7H,3-6H2,1-2H3,(H2,13,17)(H,14,15,16)
• InChIKey: PGCWZDFOVUCPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxamide
• IUPAC传统名: 1-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxamide
• 别名: 1-{[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]amino}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.540832
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3642052
• LogD (pH = 7.4): -0.3640055
• Log P: -0.36397225
• 摩尔折射率: 76.2174 cm^3
• 极化性: 29.05645 Å^3
• 极化表面积: 115.04 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: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -1.92
• 极化表面积: 115.04 Å^2
• 可自由旋转的化学键: 4