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

• ChemBase编号: 391381
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1c(c(cnc1N)C)NCC1CN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Nc1ncc(c(n1)NCC1CCN(C1)Cc1ccccc1C)C
• InChI: InChI=1S/C18H25N5/c1-13-5-3-4-6-16(13)12-23-8-7-15(11-23)10-20-17-14(2)9-21-18(19)22-17/h3-6,9,15H,7-8,10-12H2,1-2H3,(H3,19,20,21,22)
• InChIKey: BERVRFLWSBFJBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.647932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7855073
• LogD (pH = 7.4): 0.6360516
• Log P: 2.802542
• 摩尔折射率: 98.1403 cm^3
• 极化性: 35.78919 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: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -2.86
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5