6-ethyl-5-methyl-N4-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 821480
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(c(c(nc1N)CC)C)NCc1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: CCc1nc(N)nc(c1C)NCc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H25N5O/c1-3-16-13(2)17(23-19(20)22-16)21-12-14-6-8-15(9-7-14)18(25)24-10-4-5-11-24/h6-9H,3-5,10-12H2,1-2H3,(H3,20,21,22,23)
• InChIKey: FXYGXNJZLNWKRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-5-methyl-N4-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-5-methyl-N4-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}pyrimidine-2,4-diamine
• 别名: 6-ethyl-5-methyl-N~4~-[4-(pyrrolidin-1-ylcarbonyl)benzyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.800875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98876387
• LogD (pH = 7.4): 2.2737398
• Log P: 2.7404215
• 摩尔折射率: 103.161 cm^3
• 极化性: 37.084164 Å^3
• 极化表面积: 84.14 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: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.48
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5