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

• ChemBase编号: 588345
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(C(=O)N2C(C)CCCC2)c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C
• Canonical SMILES: CC1CCCCN1C(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C21H25N5OS/c1-13-7-5-6-10-25(13)20(27)18-12-23-26(15(18)3)21-22-9-8-19(24-21)17-11-14(2)28-16(17)4/h8-9,11-13H,5-7,10H2,1-4H3
• InChIKey: URHLDYAWDYMQCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethylthiophen-3-yl)-2-[5-methyl-4-(2-methylpiperidine-1-carbonyl)-1H-pyrazol-1-yl]pyrimidine
• IUPAC传统名: 4-(2,5-dimethylthiophen-3-yl)-2-[5-methyl-4-(2-methylpiperidine-1-carbonyl)pyrazol-1-yl]pyrimidine
• 别名: 4-(2,5-dimethyl-3-thienyl)-2-{5-methyl-4-[(2-methyl-1-piperidinyl)carbonyl]-1H-pyrazol-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.684065
• LogD (pH = 7.4): 4.684074
• Log P: 4.684074
• 摩尔折射率: 113.5949 cm^3
• 极化性: 43.007423 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -5.71
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3