2-amino-N-{2-[cyclopentyl(methyl)amino]ethyl}-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 687173
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(C(=O)N(CCN(C2CCCC2)C)C)c(nc(nc1)N)C
• Canonical SMILES: CN(C1CCCC1)CCN(C(=O)c1cnc(nc1C)N)C
• InChI: InChI=1S/C15H25N5O/c1-11-13(10-17-15(16)18-11)14(21)20(3)9-8-19(2)12-6-4-5-7-12/h10,12H,4-9H2,1-3H3,(H2,16,17,18)
• InChIKey: WQNSDTQSTCKQOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{2-[cyclopentyl(methyl)amino]ethyl}-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-{2-[cyclopentyl(methyl)amino]ethyl}-N,4-dimethylpyrimidine-5-carboxamide
• 别名: 2-amino-N-{2-[cyclopentyl(methyl)amino]ethyl}-N,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.996072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6503
• LogD (pH = 7.4): -1.2722387
• Log P: 0.7023045
• 摩尔折射率: 85.2643 cm^3
• 极化性: 31.65656 Å^3
• 极化表面积: 75.35 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: 0.65
• LOG S: -1.88
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5