2-(dimethylamino)-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 861163
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N1C(CCNC(=O)c2c(nc(nc2)N(C)C)C)CCCC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C16H27N5O3S/c1-12-14(11-18-16(19-12)20(2)3)15(22)17-9-8-13-7-5-6-10-21(13)25(4,23)24/h11,13H,5-10H2,1-4H3,(H,17,22)
• InChIKey: RPLKIWQOASUGSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.103445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24807253
• LogD (pH = 7.4): -0.24709015
• Log P: -0.24707752
• 摩尔折射率: 98.2324 cm^3
• 极化性: 37.35387 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.24
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5