2-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]-N-cyclopropylacetamide

• ChemBase编号: 597230
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: n1c(c(c(nc1N)C)CC)NCC(=O)NC1CC1
• Canonical SMILES: CCc1c(NCC(=O)NC2CC2)nc(nc1C)N
• InChI: InChI=1S/C12H19N5O/c1-3-9-7(2)15-12(13)17-11(9)14-6-10(18)16-8-4-5-8/h8H,3-6H2,1-2H3,(H,16,18)(H3,13,14,15,17)
• InChIKey: CEBCIQCMVWWAGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]-N-cyclopropylacetamide
• IUPAC传统名: 2-[(2-amino-5-ethyl-6-methylpyrimidin-4-yl)amino]-N-cyclopropylacetamide
• 别名: N~2~-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-N~1~-cyclopropylglycinamide

理论计算性质

JChem

• Acid pKa: 15.075715
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3644533
• LogD (pH = 7.4): -0.11009059
• Log P: 0.4164727
• 摩尔折射率: 72.1244 cm^3
• 极化性: 25.898605 Å^3
• 极化表面积: 92.93 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: 3
• Log P: 0.91
• LOG S: -1.67
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5