1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-methyl-N-(2-methylpropyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 358368
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)COC)C(=O)N(CC(C)C)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C21H27N5O2S/c1-13(2)11-25(5)20(27)17-10-23-26(19(17)12-28-6)21-22-8-7-18(24-21)16-9-14(3)29-15(16)4/h7-10,13H,11-12H2,1-6H3
• InChIKey: LLYLEVWTAMTNNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-methyl-N-(2-methylpropyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-methyl-N-(2-methylpropyl)pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-isobutyl-5-(methoxymethyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2576513
• LogD (pH = 7.4): 4.2576528
• Log P: 4.2576528
• 摩尔折射率: 117.0732 cm^3
• 极化性: 44.506405 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.87
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5