1-{5-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}azepane

• ChemBase编号: 510940
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc(c(n1)c1cccs1)C)N1CCCCCC1
• InChI: InChI=1S/C20H23N5OS/c1-14-12-21-20(23-18(14)17-8-7-11-27-17)25-15(2)16(13-22-25)19(26)24-9-5-3-4-6-10-24/h7-8,11-13H,3-6,9-10H2,1-2H3
• InChIKey: IRFKINIWMJXXMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}azepane
• IUPAC传统名: 1-{5-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}azepane
• 别名: 1-({5-methyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9304645
• LogD (pH = 7.4): 3.9304736
• Log P: 3.9304736
• 摩尔折射率: 108.4898 cm^3
• 极化性: 41.256737 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -5.17
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3