6-(1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}piperidin-4-yl)-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 557390
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1CCC(c2nc([nH]c(=O)c2)C)CC1
• Canonical SMILES: O=c1[nH]c(C)nc(c1)C1CCN(CC1)C(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C20H25N3O2S/c1-13-21-16(12-19(24)22-13)14-7-9-23(10-8-14)20(25)18-11-15-5-3-2-4-6-17(15)26-18/h11-12,14H,2-10H2,1H3,(H,21,22,24)
• InChIKey: AOMTYNFCHOITLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}piperidin-4-yl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}piperidin-4-yl)-2-methyl-3H-pyrimidin-4-one
• 别名: 2-methyl-6-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)piperidin-4-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.286712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8467262
• LogD (pH = 7.4): 2.8418412
• Log P: 2.8468
• 摩尔折射率: 104.5422 cm^3
• 极化性: 38.821198 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.77
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2