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

• ChemBase编号: 684642
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: c1([nH]c(=O)cc(n1)CC)c1ccc(CN(C2CC2)Cc2cscc2)cc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(C1CC1)Cc1cscc1
• InChI: InChI=1S/C21H23N3OS/c1-2-18-11-20(25)23-21(22-18)17-5-3-15(4-6-17)12-24(19-7-8-19)13-16-9-10-26-14-16/h3-6,9-11,14,19H,2,7-8,12-13H2,1H3,(H,22,23,25)
• InChIKey: WIAZDTSQHJWZDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.129097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3298695
• LogD (pH = 7.4): 3.0963066
• Log P: 3.691004
• 摩尔折射率: 107.8356 cm^3
• 极化性: 40.571045 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.8
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7