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

• ChemBase编号: 480221
• 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)ccn2)nc1)COC)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C20H20N6O2S2/c1-13-23-14(12-30-13)10-25(2)19(27)15-9-22-26(17(15)11-28-3)20-21-7-6-16(24-20)18-5-4-8-29-18/h4-9,12H,10-11H2,1-3H3
• InChIKey: RYJGDCADBFTXPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3051531
• LogD (pH = 7.4): 2.3061242
• Log P: 2.3061366
• 摩尔折射率: 116.74 cm^3
• 极化性: 44.633957 Å^3

Provided by Chembridge

• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: 1.92
• LOG S: -4.49