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

• ChemBase编号: 423068
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN(Cc2cscc2)CCC)ccc1
• Canonical SMILES: CCCN(Cc1cscc1)Cc1cccc(c1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C20H23N3OS/c1-3-8-23(13-17-7-9-25-14-17)12-16-5-4-6-18(11-16)20-21-15(2)10-19(24)22-20/h4-7,9-11,14H,3,8,12-13H2,1-2H3,(H,21,22,24)
• InChIKey: NYIKFZOGZGRSFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.227856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8510443
• LogD (pH = 7.4): 2.550332
• Log P: 3.4761815
• 摩尔折射率: 105.373 cm^3
• 极化性: 39.45899 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: 3.61
• LOG S: -4.86
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7