2-(4-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenyl)-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 754503
• 分子式: C21H19N5OS
• 平均质量: 389.47346
• 单一同位素质量: 389.13103125
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1ccc(CN(Cc2nccs2)C)cc1
• Canonical SMILES: CN(Cc1nccs1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cccnc1
• InChI: InChI=1S/C21H19N5OS/c1-26(14-20-23-9-10-28-20)13-15-4-6-16(7-5-15)21-24-18(11-19(27)25-21)17-3-2-8-22-12-17/h2-12H,13-14H2,1H3,(H,24,25,27)
• InChIKey: GGKUFXXKHSYRRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenyl)-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenyl)-6-(pyridin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-(4-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenyl)-6-(3-pyridinyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.043882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63079345
• LogD (pH = 7.4): 1.7414584
• Log P: 1.8231517
• 摩尔折射率: 111.2371 cm^3
• 极化性: 41.820812 Å^3
• 极化表面积: 70.48 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: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.31
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6