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

• ChemBase编号: 603606
• 分子式: C27H28N6OS
• 平均质量: 484.61582
• 单一同位素质量: 484.20453055
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N1C(c2cnccc2)CCCC1
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCCCC1c1cccnc1)C
• InChI: InChI=1S/C27H28N6OS/c1-17-14-21(18(2)35-17)23-10-12-29-27(31-23)33-25(19-8-9-19)22(16-30-33)26(34)32-13-4-3-7-24(32)20-6-5-11-28-15-20/h5-6,10-12,14-16,19,24H,3-4,7-9,13H2,1-2H3
• InChIKey: JAAXGPDGAADHNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclopropyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}-4-(2,5-dimethylthiophen-3-yl)pyrimidine
• IUPAC传统名: 2-{5-cyclopropyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyrazol-1-yl}-4-(2,5-dimethylthiophen-3-yl)pyrimidine
• 别名: 2-(5-cyclopropyl-4-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}-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): 5.1892424
• LogD (pH = 7.4): 5.256883
• Log P: 5.2578363
• 摩尔折射率: 138.4954 cm^3
• 极化性: 52.811035 Å^3
• 极化表面积: 76.8 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: 4.42
• LOG S: -6.61
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5