N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-methylazepane-2-carboxamide

• ChemBase编号: 379140
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1c(cc(nc1CCCC)C)NCCNC(=O)C1N(C)CCCCC1
• Canonical SMILES: CCCCc1nc(NCCNC(=O)C2CCCCCN2C)cc(n1)C
• InChI: InChI=1S/C19H33N5O/c1-4-5-10-17-22-15(2)14-18(23-17)20-11-12-21-19(25)16-9-7-6-8-13-24(16)3/h14,16H,4-13H2,1-3H3,(H,21,25)(H,20,22,23)
• InChIKey: FZGCSAWPUZXFTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-methylazepane-2-carboxamide
• IUPAC传统名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-methylazepane-2-carboxamide
• 别名: N-{2-[(2-butyl-6-methyl-4-pyrimidinyl)amino]ethyl}-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.328598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3013841
• LogD (pH = 7.4): 1.744557
• Log P: 2.7868714
• 摩尔折射率: 103.5853 cm^3
• 极化性: 39.148296 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.17
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8