2-{5-cyclopropyl-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}-4-(2,5-dimethylthiophen-3-yl)pyrimidine

• ChemBase编号: 433390
• 分子式: C27H34N6OS
• 平均质量: 490.66346
• 单一同位素质量: 490.25148074
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCC(CC1)N1CCCCC1)C
• InChI: InChI=1S/C27H34N6OS/c1-18-16-22(19(2)35-18)24-8-11-28-27(30-24)33-25(20-6-7-20)23(17-29-33)26(34)32-14-9-21(10-15-32)31-12-4-3-5-13-31/h8,11,16-17,20-21H,3-7,9-10,12-15H2,1-2H3
• InChIKey: LKZQRYDISPBQOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclopropyl-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}-4-(2,5-dimethylthiophen-3-yl)pyrimidine
• IUPAC传统名: 2-{5-cyclopropyl-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]pyrazol-1-yl}-4-(2,5-dimethylthiophen-3-yl)pyrimidine
• 别名: 1'-({5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3251412
• LogD (pH = 7.4): 2.5855002
• Log P: 4.718075
• 摩尔折射率: 141.8206 cm^3
• 极化性: 54.125263 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: 3.72
• LOG S: -6.39
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5