5-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 827960
• 分子式: C24H25N3OS
• 平均质量: 403.5398
• 单一同位素质量: 403.17183344
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(Cc2cnc(nc2)SC)CCC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C24H25N3OS/c1-29-24-25-12-16(13-26-24)14-27-11-3-5-19(15-27)23(28)21-10-9-18-8-7-17-4-2-6-20(21)22(17)18/h2,4,6,9-10,12-13,19H,3,5,7-8,11,14-15H2,1H3
• InChIKey: FIBBVOAULJLUCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• 别名: 1,2-dihydro-5-acenaphthylenyl(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.410803
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.207667
• LogD (pH = 7.4): 4.6502376
• Log P: 4.8339863
• 摩尔折射率: 120.7453 cm^3
• 极化性: 47.13441 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.51
• LOG S: -4.62
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4