N-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 738269
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(nc(cc(n1)C)NCC1N(CCC1)CC)c1cnccc1
• Canonical SMILES: CCN1CCCC1CNc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C17H23N5/c1-3-22-9-5-7-15(22)12-19-16-10-13(2)20-17(21-16)14-6-4-8-18-11-14/h4,6,8,10-11,15H,3,5,7,9,12H2,1-2H3,(H,19,20,21)
• InChIKey: GJJYKZJVWNBSQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.869314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3874904
• LogD (pH = 7.4): 0.5516913
• Log P: 2.3344464
• 摩尔折射率: 101.0542 cm^3
• 极化性: 34.521366 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.03
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5