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

• ChemBase编号: 485830
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C21H25N5OS/c1-13-6-5-9-25(12-13)20(27)18-11-23-26(15(18)3)21-22-8-7-19(24-21)17-10-14(2)28-16(17)4/h7-8,10-11,13H,5-6,9,12H2,1-4H3
• InChIKey: QLBPNDSZQRGQCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethylthiophen-3-yl)-2-[5-methyl-4-(3-methylpiperidine-1-carbonyl)-1H-pyrazol-1-yl]pyrimidine
• IUPAC传统名: 4-(2,5-dimethylthiophen-3-yl)-2-[5-methyl-4-(3-methylpiperidine-1-carbonyl)pyrazol-1-yl]pyrimidine
• 别名: 4-(2,5-dimethyl-3-thienyl)-2-{5-methyl-4-[(3-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): 4.632463
• LogD (pH = 7.4): 4.632472
• Log P: 4.632472
• 摩尔折射率: 113.6477 cm^3
• 极化性: 43.00744 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: -6.12
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3