6-methyl-1-{3-oxo-3-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 481257
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H26N4O2/c1-17-4-2-5-20(26)24(17)13-8-19(25)23-12-3-11-22(14-15-23)16-18-6-9-21-10-7-18/h2,4-7,9-10H,3,8,11-16H2,1H3
• InChIKey: FSWVDYMLTZXBOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{3-oxo-3-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-{3-oxo-3-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propyl}pyridin-2-one
• 别名: 6-methyl-1-{3-oxo-3-[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]propyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8276526
• LogD (pH = 7.4): -0.17005447
• Log P: 0.21189624
• 摩尔折射率: 104.5319 cm^3
• 极化性: 39.05225 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -0.9
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5