4-methyl-2-(pyridin-3-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 787414
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1c(nc(nc1)c1cnccc1)C
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H21N5O3S/c1-13-15(12-20-16(21-13)14-5-4-6-18-11-14)17(23)19-7-10-26(24,25)22-8-2-3-9-22/h4-6,11-12H,2-3,7-10H2,1H3,(H,19,23)
• InChIKey: GZCZMHNHGIKSCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(pyridin-3-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-2-(pyridin-3-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-methyl-2-pyridin-3-yl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4716835
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19826007
• LogD (pH = 7.4): -0.19004934
• Log P: -0.18994308
• 摩尔折射率: 108.0992 cm^3
• 极化性: 38.1969 Å^3
• 极化表面积: 105.15 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: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.54
• 极化表面积: 105.15 Å^2
• 可自由旋转的化学键: 5