5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 505080
• 分子式: C22H22N6O2S
• 平均质量: 434.51408
• 单一同位素质量: 434.15249497
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccncc1)COC)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C22H22N6O2S/c1-15-12-25-22(27-20(15)19-4-3-11-31-19)28-18(14-30-2)17(13-26-28)21(29)24-10-7-16-5-8-23-9-6-16/h3-6,8-9,11-13H,7,10,14H2,1-2H3,(H,24,29)
• InChIKey: VWTYYQJIYFWHES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[2-(pyridin-4-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-(methoxymethyl)-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-N-[2-(4-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.037765
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6872447
• LogD (pH = 7.4): 2.801804
• Log P: 2.8035412
• 摩尔折射率: 120.3557 cm^3
• 极化性: 45.92758 Å^3
• 极化表面积: 94.82 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: 7
• 质子供体: 1
• Log P: 1.8
• LOG S: -5.87
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7