2-[(2-amino-5-ethylpyrimidin-4-yl)amino]-N-methylpentanamide

• ChemBase编号: 729010
• 分子式: C12H21N5O
• 平均质量: 251.32804
• 单一同位素质量: 251.17461032
• SMILES: n1c(NC(C(=O)NC)CCC)c(cnc1N)CC
• Canonical SMILES: CCCC(C(=O)NC)Nc1nc(N)ncc1CC
• InChI: InChI=1S/C12H21N5O/c1-4-6-9(11(18)14-3)16-10-8(5-2)7-15-12(13)17-10/h7,9H,4-6H2,1-3H3,(H,14,18)(H3,13,15,16,17)
• InChIKey: ZRRMQVLBDSOYGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-amino-5-ethylpyrimidin-4-yl)amino]-N-methylpentanamide
• IUPAC传统名: 2-[(2-amino-5-ethylpyrimidin-4-yl)amino]-N-methylpentanamide
• 别名: N~2~-(2-amino-5-ethylpyrimidin-4-yl)-N~1~-methylnorvalinamide

理论计算性质

Provided by Chembridge

• Log P: 1.49
• LOG S: -1.73
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 3

JChem

• 摩尔折射率: 73.9406 cm^3
• 极化性: 26.693512 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.259598
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.12884502
• LogD (pH = 7.4): 1.1976237
• Log P: 1.3553933