5-(methoxymethyl)-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 782443
• 分子式: C20H20N6O2S2
• 平均质量: 440.5418
• 单一同位素质量: 440.10891591
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)COC)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C20H20N6O2S2/c1-13-9-22-20(24-18(13)16-5-4-7-29-16)26-15(12-28-3)14(10-23-26)19(27)25(2)11-17-21-6-8-30-17/h4-10H,11-12H2,1-3H3
• InChIKey: RQVNCQFIRVGOAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-(1,3-thiazol-2-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-(methoxymethyl)-N-methyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6879926
• LogD (pH = 7.4): 2.6881852
• Log P: 2.6881878
• 摩尔折射率: 117.1897 cm^3
• 极化性: 44.63895 Å^3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.62
• LOG S: -4.49
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6