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

• ChemBase编号: 486137
• 分子式: C25H30N6OS
• 平均质量: 462.6103
• 单一同位素质量: 462.22018061
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C1CC1)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H30N6OS/c1-17-15-26-25(28-22(17)21-7-4-14-33-21)31-23(18-8-9-18)20(16-27-31)24(32)30-12-10-29(11-13-30)19-5-2-3-6-19/h4,7,14-16,18-19H,2-3,5-6,8-13H2,1H3
• InChIKey: QPBADZFUDTYYBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-cyclopropyl-1H-pyrazol-1-yl]-5-methyl-4-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-cyclopropylpyrazol-1-yl]-5-methyl-4-(thiophen-2-yl)pyrimidine
• 别名: 2-{4-[(4-cyclopentyl-1-piperazinyl)carbonyl]-5-cyclopropyl-1H-pyrazol-1-yl}-5-methyl-4-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0739331
• LogD (pH = 7.4): 3.7809951
• Log P: 4.2611294
• 摩尔折射率: 131.4035 cm^3
• 极化性: 50.53278 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 4.24
• LOG S: -5.66
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5