2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-(methoxymethyl)-1H-pyrazol-1-yl]-4-(2,5-dimethylthiophen-3-yl)pyrimidine

• ChemBase编号: 604696
• 分子式: C25H32N6O2S
• 平均质量: 480.62558
• 单一同位素质量: 480.23074529
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)COC)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H32N6O2S/c1-17-14-20(18(2)34-17)22-8-9-26-25(28-22)31-23(16-33-3)21(15-27-31)24(32)30-12-10-29(11-13-30)19-6-4-5-7-19/h8-9,14-15,19H,4-7,10-13,16H2,1-3H3
• InChIKey: RODNPCFWZKKAGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-(methoxymethyl)-1H-pyrazol-1-yl]-4-(2,5-dimethylthiophen-3-yl)pyrimidine
• IUPAC传统名: 2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-(methoxymethyl)pyrazol-1-yl]-4-(2,5-dimethylthiophen-3-yl)pyrimidine
• 别名: 2-[4-[(4-cyclopentyl-1-piperazinyl)carbonyl]-5-(methoxymethyl)-1H-pyrazol-1-yl]-4-(2,5-dimethyl-3-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0733883
• LogD (pH = 7.4): 3.7664804
• Log P: 4.215171
• 摩尔折射率: 135.7923 cm^3
• 极化性: 51.942215 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: 3.37
• LOG S: -4.71
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5