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

• ChemBase编号: 663145
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: n1(c(c(C(=O)NC2CC(OCC2)(C)C)cn1)C)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C)C(=O)NC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C22H27N5O2S/c1-13-10-17(15(3)30-13)19-6-8-23-21(26-19)27-14(2)18(12-24-27)20(28)25-16-7-9-29-22(4,5)11-16/h6,8,10,12,16H,7,9,11H2,1-5H3,(H,25,28)
• InChIKey: HGNJRPORDUWMPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.69489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8517854
• LogD (pH = 7.4): 3.8517945
• Log P: 3.8517947
• 摩尔折射率: 119.6699 cm^3
• 极化性: 45.548042 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.88
• LOG S: -6.8
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4