2-amino-4-phenyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 435682
• 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)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H21N5O3S/c18-17-20-12-14(15(21-17)13-6-2-1-3-7-13)16(23)19-8-11-26(24,25)22-9-4-5-10-22/h1-3,6-7,12H,4-5,8-11H2,(H,19,23)(H2,18,20,21)
• InChIKey: JUXIEVSXRQWOSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.528775
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.304293
• LogD (pH = 7.4): 0.30553603
• Log P: 0.30555192
• 摩尔折射率: 99.6641 cm^3
• 极化性: 39.114536 Å^3
• 极化表面积: 118.28 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: 2
• Log P: 0.93
• LOG S: -2.73
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 5