2-(ethylamino)-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 407473
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(N1C(CCNC(=O)c2cnc(nc2)NCC)CCCC1)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C15H25N5O3S/c1-3-16-15-18-10-12(11-19-15)14(21)17-8-7-13-6-4-5-9-20(13)24(2,22)23/h10-11,13H,3-9H2,1-2H3,(H,17,21)(H,16,18,19)
• InChIKey: NECVTZYDXLRVST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-{2-[1-(methylsulfonyl)-2-piperidinyl]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.719059
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6569955
• LogD (pH = 7.4): -0.6569068
• Log P: -0.6569055
• 摩尔折射率: 94.1547 cm^3
• 极化性: 35.598763 Å^3
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.32
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6