4,6-dimethyl-3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 828512
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H24N4O2/c1-13-11-15(3)21-18(24)17(13)19(25)23-8-4-7-22(9-10-23)16-5-6-20-12-14(16)2/h5-6,11-12H,4,7-10H2,1-3H3,(H,21,24)
• InChIKey: OMUORYKGTASLHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.039608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20057036
• LogD (pH = 7.4): -0.14045955
• Log P: 0.6987854
• 摩尔折射率: 100.1346 cm^3
• 极化性: 36.75113 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.39
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2