2-{[2-amino-6-(propan-2-yl)pyrimidin-4-yl]amino}-N-methylpentanamide

• ChemBase编号: 662040
• 分子式: C13H23N5O
• 平均质量: 265.35462
• 单一同位素质量: 265.19026038
• SMILES: n1c(cc(nc1N)C(C)C)NC(C(=O)NC)CCC
• Canonical SMILES: CCCC(C(=O)NC)Nc1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C13H23N5O/c1-5-6-9(12(19)15-4)16-11-7-10(8(2)3)17-13(14)18-11/h7-9H,5-6H2,1-4H3,(H,15,19)(H3,14,16,17,18)
• InChIKey: MPZXPYNIOAQANM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-amino-6-(propan-2-yl)pyrimidin-4-yl]amino}-N-methylpentanamide
• IUPAC传统名: 2-[(2-amino-6-isopropylpyrimidin-4-yl)amino]-N-methylpentanamide
• 别名: N~2~-(2-amino-6-isopropylpyrimidin-4-yl)-N~1~-methylnorvalinamide

理论计算性质

JChem

• Acid pKa: 15.245645
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.016008427
• LogD (pH = 7.4): 1.2969601
• Log P: 1.7722956
• 摩尔折射率: 78.0913 cm^3
• 极化性: 28.528536 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.84
• LOG S: -2.19
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6