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

• ChemBase编号: 694528
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C)C)C
• InChI: InChI=1S/C22H27N5OS/c1-13(2)12-26(5)21(28)18-11-24-27(20(18)16-6-7-16)22-23-9-8-19(25-22)17-10-14(3)29-15(17)4/h8-11,13,16H,6-7,12H2,1-5H3
• InChIKey: NIWRNSNTCLADIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0851984
• LogD (pH = 7.4): 5.0852056
• Log P: 5.0852056
• 摩尔折射率: 117.9717 cm^3
• 极化性: 44.847305 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.0
• LOG S: -6.15
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5