1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-methyl-1,4-diazepan-5-one

• ChemBase编号: 423840
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: C1(=O)N(CCN(CC1)Cc1cnc(N(C)C)cc1)C
• Canonical SMILES: CN1CCN(CCC1=O)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C14H22N4O/c1-16(2)13-5-4-12(10-15-13)11-18-7-6-14(19)17(3)8-9-18/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: IXIJARLDRHHKKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-methyl-1,4-diazepan-5-one
• 别名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8871276
• LogD (pH = 7.4): -0.10947403
• Log P: 0.58335215
• 摩尔折射率: 77.6165 cm^3
• 极化性: 29.144173 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.35
• LOG S: -2.72
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3