4-[(2-cyclohexylpyrimidin-5-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 453259
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: C(=O)(N1CCN(Cc2cnc(nc2)C2CCCCC2)CC1)N(C)C
• Canonical SMILES: CN(C(=O)N1CCN(CC1)Cc1cnc(nc1)C1CCCCC1)C
• InChI: InChI=1S/C18H29N5O/c1-21(2)18(24)23-10-8-22(9-11-23)14-15-12-19-17(20-13-15)16-6-4-3-5-7-16/h12-13,16H,3-11,14H2,1-2H3
• InChIKey: KHQFQNXZTCJYDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3258171
• LogD (pH = 7.4): 1.7928859
• Log P: 1.8037189
• 摩尔折射率: 95.883 cm^3
• 极化性: 36.65417 Å^3
• 极化表面积: 52.57 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: 1.41
• LOG S: -2.82
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3