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

• ChemBase编号: 779358
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)COC)C(=O)N1C(C)CCCC1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)N1CCCCC1C
• InChI: InChI=1S/C22H27N5O2S/c1-14-7-5-6-10-26(14)21(28)18-12-24-27(20(18)13-29-4)22-23-9-8-19(25-22)17-11-15(2)30-16(17)3/h8-9,11-12,14H,5-7,10,13H2,1-4H3
• InChIKey: DRAZKKGMTCWJKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.280289
• LogD (pH = 7.4): 4.2802906
• Log P: 4.2802906
• 摩尔折射率: 119.8898 cm^3
• 极化性: 45.620674 Å^3
• 极化表面积: 73.14 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: 3.09
• LOG S: -5.48
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4