N-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 427436
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: c1(C(=O)N2CCC(NS(=O)(=O)C)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C14H23N5O3S/c1-10-12(9-15-14(16-10)18(2)3)13(20)19-7-5-11(6-8-19)17-23(4,21)22/h9,11,17H,5-8H2,1-4H3
• InChIKey: DVKZYKMCZVSOOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-4-yl}methanesulfonamide
• 别名: N-(1-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-4-piperidinyl)methanesulfonamide

理论计算性质

Provided by Chembridge

• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.67

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.524104
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2099795
• LogD (pH = 7.4): -1.2090499
• Log P: -1.2090088
• 摩尔折射率: 88.9868 cm^3
• 极化性: 33.696682 Å^3
• 极化表面积: 95.5 Å^2