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

• ChemBase编号: 748467
• 分子式: C26H26N6OS
• 平均质量: 470.58924
• 单一同位素质量: 470.18888048
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C1CC1)C(=O)N1C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C26H26N6OS/c1-17-14-28-26(30-23(17)22-8-5-13-34-22)32-24(18-9-10-18)20(16-29-32)25(33)31-12-3-2-7-21(31)19-6-4-11-27-15-19/h4-6,8,11,13-16,18,21H,2-3,7,9-10,12H2,1H3
• InChIKey: JOBPZXPULSMWFX-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}-5-methyl-4-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 2-{5-cyclopropyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyrazol-1-yl}-5-methyl-4-(thiophen-2-yl)pyrimidine
• 别名: 2-(5-cyclopropyl-4-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}-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): 4.4076486
• LogD (pH = 7.4): 4.475289
• Log P: 4.476242
• 摩尔折射率: 133.2081 cm^3
• 极化性: 51.059917 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.13
• LOG S: -6.15
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5