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

• ChemBase编号: 780359
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-12-16(3)22(4)19(25)18(14)20(26)24-9-5-8-23(10-11-24)17-6-7-21-15(2)13-17/h6-7,12-13H,5,8-11H2,1-4H3
• InChIKey: UJHOVOWMKLXKFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.82241553
• LogD (pH = 7.4): -0.62746716
• Log P: 0.62552184
• 摩尔折射率: 104.5816 cm^3
• 极化性: 38.5908 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 1.18
• LOG S: -2.79
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2