5-(4-cyclohexylpiperazine-1-carbonyl)-4-methyl-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 320086
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(C(=O)N2CCN(CC2)C2CCCCC2)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H27N5O/c1-16-19(15-23-20(24-16)17-6-5-9-22-14-17)21(27)26-12-10-25(11-13-26)18-7-3-2-4-8-18/h5-6,9,14-15,18H,2-4,7-8,10-13H2,1H3
• InChIKey: QDLDZMHCVYISQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclohexylpiperazine-1-carbonyl)-4-methyl-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-(4-cyclohexylpiperazine-1-carbonyl)-4-methyl-2-(pyridin-3-yl)pyrimidine
• 别名: 5-[(4-cyclohexylpiperazin-1-yl)carbonyl]-4-methyl-2-pyridin-3-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21119761
• LogD (pH = 7.4): 1.5478133
• Log P: 2.1377127
• 摩尔折射率: 116.5041 cm^3
• 极化性: 41.006874 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.48
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3