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

• ChemBase编号: 485892
• 分子式: C21H25N5O4S
• 平均质量: 443.5193
• 单一同位素质量: 443.16272531
• SMILES: n1(c(c(cn1)C(=O)NCC1OCCOC1)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NCC1COCCO1
• InChI: InChI=1S/C21H25N5O4S/c1-13-8-16(14(2)31-13)18-4-5-22-21(25-18)26-19(12-28-3)17(10-24-26)20(27)23-9-15-11-29-6-7-30-15/h4-5,8,10,15H,6-7,9,11-12H2,1-3H3,(H,23,27)
• InChIKey: YNMVTYUWXQCENY-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-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(1,4-dioxan-2-ylmethyl)-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 摩尔折射率: 118.2205 cm^3
• 极化性: 45.210632 Å^3
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.005367
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.583963
• LogD (pH = 7.4): 2.5839636
• Log P: 2.5839646

Provided by Chembridge

• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 1
• Log P: 1.21
• LOG S: -4.77