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

• ChemBase编号: 379545
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: n1c(NC(CN2CCCC2)c2ccccc2)c(cnc1N)C
• Canonical SMILES: Nc1ncc(c(n1)NC(c1ccccc1)CN1CCCC1)C
• InChI: InChI=1S/C17H23N5/c1-13-11-19-17(18)21-16(13)20-15(12-22-9-5-6-10-22)14-7-3-2-4-8-14/h2-4,7-8,11,15H,5-6,9-10,12H2,1H3,(H3,18,19,20,21)
• InChIKey: VEFYFUZLXJSZGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.499372
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.425192
• LogD (pH = 7.4): 1.1129177
• Log P: 2.6889348
• 摩尔折射率: 92.7601 cm^3
• 极化性: 34.022503 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: 3.04
• LOG S: -2.03
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5