5-ethyl-N4-methyl-N4-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 840494
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: n1c(N(Cc2c(CN3CCCC3)cccc2)C)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N(Cc1ccccc1CN1CCCC1)C)N
• InChI: InChI=1S/C19H27N5/c1-3-15-12-21-19(20)22-18(15)23(2)13-16-8-4-5-9-17(16)14-24-10-6-7-11-24/h4-5,8-9,12H,3,6-7,10-11,13-14H2,1-2H3,(H2,20,21,22)
• InChIKey: JSLYYXKQAJMGLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.561008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8691416
• LogD (pH = 7.4): 1.653589
• Log P: 3.6317544
• 摩尔折射率: 102.4493 cm^3
• 极化性: 37.705727 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -3.24
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 6