N4-methyl-N2-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 350937
• 分子式: C11H19N5O2S
• 平均质量: 285.36586
• 单一同位素质量: 285.12594587
• SMILES: S(=O)(=O)(N1CCCC1)CCNc1nc(ccn1)NC
• Canonical SMILES: CNc1ccnc(n1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H19N5O2S/c1-12-10-4-5-13-11(15-10)14-6-9-19(17,18)16-7-2-3-8-16/h4-5H,2-3,6-9H2,1H3,(H2,12,13,14,15)
• InChIKey: RLNYXPDHQGGNQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N2-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-N2-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidine-2,4-diamine
• 别名: N~4~-methyl-N~2~-[2-(pyrrolidin-1-ylsulfonyl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.245125
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7300106
• LogD (pH = 7.4): -0.65574336
• Log P: -0.43290037
• 摩尔折射率: 76.9255 cm^3
• 极化性: 28.36114 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.72
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5