2-cyclohexyl-5-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)pyrimidine

• ChemBase编号: 627897
• 分子式: C20H29N5S
• 平均质量: 371.54276
• 单一同位素质量: 371.21436695
• SMILES: n1c(csc1C)CN1CCN(Cc2cnc(nc2)C2CCCCC2)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C20H29N5S/c1-16-23-19(15-26-16)14-25-9-7-24(8-10-25)13-17-11-21-20(22-12-17)18-5-3-2-4-6-18/h11-12,15,18H,2-10,13-14H2,1H3
• InChIKey: NUHQXEIPMZMOKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)pyrimidine
• 别名: 2-cyclohexyl-5-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6652443
• LogD (pH = 7.4): 2.873508
• Log P: 2.9670904
• 摩尔折射率: 106.8812 cm^3
• 极化性: 41.276474 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -1.87
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5