6-cyclobutyl-2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 855975
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: n1c([nH]c(=O)cc1C1CCC1)c1cc(CN(Cc2cscc2)C)ccc1
• Canonical SMILES: CN(Cc1ccsc1)Cc1cccc(c1)c1[nH]c(=O)cc(n1)C1CCC1
• InChI: InChI=1S/C21H23N3OS/c1-24(13-16-8-9-26-14-16)12-15-4-2-7-18(10-15)21-22-19(11-20(25)23-21)17-5-3-6-17/h2,4,7-11,14,17H,3,5-6,12-13H2,1H3,(H,22,23,25)
• InChIKey: UGVDILJHCAOPCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclobutyl-2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-cyclobutyl-2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-cyclobutyl-2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.116633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2838556
• LogD (pH = 7.4): 3.0490096
• Log P: 3.5807168
• 摩尔折射率: 107.8948 cm^3
• 极化性: 40.5711 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.9
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6