6-methyl-1-{3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 685570
• 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(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H26N4O2/c1-16-15-21-9-7-18(16)22-10-4-11-23(14-13-22)19(25)8-12-24-17(2)5-3-6-20(24)26/h3,5-7,9,15H,4,8,10-14H2,1-2H3
• InChIKey: BUAZRBPPPMVCMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.93
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.34

JChem

• 摩尔折射率: 105.459 cm^3
• 极化性: 38.59074 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09250108
• LogD (pH = 7.4): -0.03230265
• Log P: 0.89196473