2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-cyclopropyl-1H-pyrazol-1-yl]-4-(3-methoxyphenyl)pyrimidine

• ChemBase编号: 390466
• 分子式: C27H32N6O2
• 平均质量: 472.58198
• 单一同位素质量: 472.25867429
• SMILES: c1(c(n(c2nc(c3cc(OC)ccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H32N6O2/c1-35-22-8-4-5-20(17-22)24-11-12-28-27(30-24)33-25(19-9-10-19)23(18-29-33)26(34)32-15-13-31(14-16-32)21-6-2-3-7-21/h4-5,8,11-12,17-19,21H,2-3,6-7,9-10,13-16H2,1H3
• InChIKey: WMRCNXNOLZWGNH-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]-4-(3-methoxyphenyl)pyrimidine
• IUPAC传统名: 2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-cyclopropylpyrazol-1-yl]-4-(3-methoxyphenyl)pyrimidine
• 别名: 2-{4-[(4-cyclopentyl-1-piperazinyl)carbonyl]-5-cyclopropyl-1H-pyrazol-1-yl}-4-(3-methoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6256921
• LogD (pH = 7.4): 3.3327544
• Log P: 3.8128889
• 摩尔折射率: 135.9356 cm^3
• 极化性: 52.6226 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: 3.96
• LOG S: -4.94
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5