2-[4-(4-cyclohexylpiperazine-1-carbonyl)-5-(methoxymethyl)-1H-pyrazol-1-yl]-5-methyl-4-(thiophen-2-yl)pyrimidine

• ChemBase编号: 785433
• 分子式: C25H32N6O2S
• 平均质量: 480.62558
• 单一同位素质量: 480.23074529
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)COC)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C25H32N6O2S/c1-18-15-26-25(28-23(18)22-9-6-14-34-22)31-21(17-33-2)20(16-27-31)24(32)30-12-10-29(11-13-30)19-7-4-3-5-8-19/h6,9,14-16,19H,3-5,7-8,10-13,17H2,1-2H3
• InChIKey: SMSBKHMZHDUCQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyclohexylpiperazine-1-carbonyl)-5-(methoxymethyl)-1H-pyrazol-1-yl]-5-methyl-4-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 2-[4-(4-cyclohexylpiperazine-1-carbonyl)-5-(methoxymethyl)pyrazol-1-yl]-5-methyl-4-(thiophen-2-yl)pyrimidine
• 别名: 2-[4-[(4-cyclohexyl-1-piperazinyl)carbonyl]-5-(methoxymethyl)-1H-pyrazol-1-yl]-5-methyl-4-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5349131
• LogD (pH = 7.4): 3.279931
• Log P: 3.8781455
• 摩尔折射率: 135.106 cm^3
• 极化性: 52.03185 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.65
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5