2-methyl-1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 487026
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(Cc2cnc(c3c4c(ccc3)cccc4)nc2)CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1cnc(nc1)c1cccc2c1cccc2)C
• InChI: InChI=1S/C21H22N4O/c1-15-11-22-20(26)9-10-25(15)14-16-12-23-21(24-13-16)19-8-4-6-17-5-2-3-7-18(17)19/h2-8,12-13,15H,9-11,14H2,1H3,(H,22,26)
• InChIKey: KDJNEJMUZXHMOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-1,4-diazepan-5-one
• 别名: 2-methyl-1-{[2-(1-naphthyl)pyrimidin-5-yl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.341336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33900282
• LogD (pH = 7.4): 2.0993996
• Log P: 2.726516
• 摩尔折射率: 113.079 cm^3
• 极化性: 41.27798 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.0
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3