2-(dimethylamino)-4-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 429504
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1c(nc(nc1)N(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H23N5O3S/c1-11-12(10-16-14(17-11)18(2)3)13(20)15-6-9-23(21,22)19-7-4-5-8-19/h10H,4-9H2,1-3H3,(H,15,20)
• InChIKey: VELMWJIXEKXMSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.086116
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.66017807
• LogD (pH = 7.4): -0.6591964
• Log P: -0.6591838
• 摩尔折射率: 89.2196 cm^3
• 极化性: 33.696857 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: 1.07
• LOG S: -2.6
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5