1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-methyl-1,4-diazepan-5-one

• ChemBase编号: 536535
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: C1(=O)N(CCN(Cc2cnc(nc2)C2CCCCC2)CC1)C
• Canonical SMILES: CN1CCN(CCC1=O)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C17H26N4O/c1-20-9-10-21(8-7-16(20)22)13-14-11-18-17(19-12-14)15-5-3-2-4-6-15/h11-12,15H,2-10,13H2,1H3
• InChIKey: LJWYBUGZWSPQCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-methyl-1,4-diazepan-5-one
• 别名: 1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23698688
• LogD (pH = 7.4): 1.3705397
• Log P: 1.6833135
• 摩尔折射率: 87.5222 cm^3
• 极化性: 33.6747 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 0.95
• LOG S: -2.22
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3