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

• ChemBase编号: 715373
• 分子式: C26H32N6OS
• 平均质量: 476.63688
• 单一同位素质量: 476.23583067
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C26H32N6OS/c1-17-15-21(18(2)34-17)23-9-10-27-26(29-23)32-24(19-7-8-19)22(16-28-32)25(33)31-13-11-30(12-14-31)20-5-3-4-6-20/h9-10,15-16,19-20H,3-8,11-14H2,1-2H3
• InChIKey: QQCRJLPWBWNBGS-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-(2,5-dimethylthiophen-3-yl)pyrimidine
• IUPAC传统名: 2-[4-(4-cyclopentylpiperazine-1-carbonyl)-5-cyclopropylpyrazol-1-yl]-4-(2,5-dimethylthiophen-3-yl)pyrimidine
• 别名: 2-{4-[(4-cyclopentyl-1-piperazinyl)carbonyl]-5-cyclopropyl-1H-pyrazol-1-yl}-4-(2,5-dimethyl-3-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.855527
• LogD (pH = 7.4): 4.562589
• Log P: 5.0427237
• 摩尔折射率: 136.6908 cm^3
• 极化性: 52.283783 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.53
• LOG S: -6.06
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5