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

• ChemBase编号: 760953
• 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(CCCC)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)N(CCCC)C
• InChI: InChI=1S/C21H27N5O2S/c1-6-7-10-25(4)20(27)17-12-23-26(19(17)13-28-5)21-22-9-8-18(24-21)16-11-14(2)29-15(16)3/h8-9,11-12H,6-7,10,13H2,1-5H3
• InChIKey: BOCCRIROAJLZKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-butyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-N-methylpyrazole-4-carboxamide
• 别名: N-butyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-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): 4.337247
• LogD (pH = 7.4): 4.3372483
• Log P: 4.3372483
• 摩尔折射率: 117.2026 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -5.23
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5