6-(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 382994
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(nc2c(cc3c(c2)CCC3)c(c1)C)N1CCC(c2cc(=O)[nH]cn2)CC1
• Canonical SMILES: O=c1[nH]cnc(c1)C1CCN(CC1)c1cc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C22H24N4O/c1-14-9-21(25-20-11-17-4-2-3-16(17)10-18(14)20)26-7-5-15(6-8-26)19-12-22(27)24-13-23-19/h9-13,15H,2-8H2,1H3,(H,23,24,27)
• InChIKey: BVZAYZGTPQRTQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}piperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 6-[1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinolin-2-yl)piperidin-4-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.43139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.567993
• LogD (pH = 7.4): 3.7842815
• Log P: 3.9392283
• 摩尔折射率: 108.8545 cm^3
• 极化性: 41.29951 Å^3
• 极化表面积: 57.59 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: 3.42
• LOG S: -4.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2