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

• ChemBase编号: 657471
• 分子式: C21H27N5O3S
• 平均质量: 429.53578
• 单一同位素质量: 429.18346075
• SMILES: n1(c(c(C(=O)NC(COC)CC)cn1)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NC(COC)CC
• InChI: InChI=1S/C21H27N5O3S/c1-6-15(11-28-4)24-20(27)17-10-23-26(19(17)12-29-5)21-22-8-7-18(25-21)16-9-13(2)30-14(16)3/h7-10,15H,6,11-12H2,1-5H3,(H,24,27)
• InChIKey: BRBDUZMRNRHHBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.119096
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6817937
• LogD (pH = 7.4): 3.6817946
• Log P: 3.6817954
• 摩尔折射率: 118.4186 cm^3
• 极化性: 45.21349 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.39
• LOG S: -5.12
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6