2-methyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 358842
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(Cc2cnc(nc2)c2cc(ccc2)C)CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)Cc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C18H22N4O/c1-13-4-3-5-16(8-13)18-20-10-15(11-21-18)12-22-7-6-17(23)19-9-14(22)2/h3-5,8,10-11,14H,6-7,9,12H2,1-2H3,(H,19,23)
• InChIKey: VLFRMIAPNXAAMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,4-diazepan-5-one
• 别名: 2-methyl-1-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.20126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16833693
• LogD (pH = 7.4): 1.5932289
• Log P: 2.225453
• 摩尔折射率: 101.67 cm^3
• 极化性: 35.479733 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: 1.98
• LOG S: -3.16
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3