5-ethyl-N4-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 619052
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1c(c(cnc1N)CC)NCC1CN(c2c(C)cccc2)CC1
• Canonical SMILES: CCc1cnc(nc1NCC1CCN(C1)c1ccccc1C)N
• InChI: InChI=1S/C18H25N5/c1-3-15-11-21-18(19)22-17(15)20-10-14-8-9-23(12-14)16-7-5-4-6-13(16)2/h4-7,11,14H,3,8-10,12H2,1-2H3,(H3,19,20,21,22)
• InChIKey: OQYJOKGCRYUNNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.585733
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9271836
• LogD (pH = 7.4): 3.2199924
• Log P: 3.4137578
• 摩尔折射率: 98.6272 cm^3
• 极化性: 35.400154 Å^3
• 极化表面积: 67.07 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: 2
• 质子供体: 2
• Log P: 3.92
• LOG S: -4.65
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5