1-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 703524
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: N1(Cc2cnc(N(C)C)cc2)CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C14H22N4O/c1-11-8-16-14(19)6-7-18(11)10-12-4-5-13(15-9-12)17(2)3/h4-5,9,11H,6-8,10H2,1-3H3,(H,16,19)
• InChIKey: NMIQIXXUIOXMRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-methyl-1,4-diazepan-5-one
• 别名: 1-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.1296835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.786104
• LogD (pH = 7.4): -0.001203686
• Log P: 0.77625114
• 摩尔折射率: 77.1386 cm^3
• 极化性: 29.14417 Å^3
• 极化表面积: 48.47 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: 1
• Log P: -0.21
• LOG S: -2.25
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3