3-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)(methyl)amino]propanamide

• ChemBase编号: 400583
• 分子式: C11H19N5O
• 平均质量: 237.30146
• 单一同位素质量: 237.15896025
• SMILES: c1(nc(nc(c1CC)C)N)N(CCC(=O)N)C
• Canonical SMILES: CCc1c(C)nc(nc1N(CCC(=O)N)C)N
• InChI: InChI=1S/C11H19N5O/c1-4-8-7(2)14-11(13)15-10(8)16(3)6-5-9(12)17/h4-6H2,1-3H3,(H2,12,17)(H2,13,14,15)
• InChIKey: RRWJAECAPLQNFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)(methyl)amino]propanamide
• IUPAC传统名: 3-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)(methyl)amino]propanamide
• 别名: N~3~-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-N~3~-methyl-beta-alaninamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.055046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1767969
• LogD (pH = 7.4): 0.08315034
• Log P: 0.59951055
• 摩尔折射率: 68.9507 cm^3
• 极化性: 24.782528 Å^3
• 极化表面积: 98.13 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.36
• 极化表面积: 98.13 Å^2