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

• ChemBase编号: 536956
• 分子式: C22H21N5OS
• 平均质量: 403.50004
• 单一同位素质量: 403.14668132
• SMILES: c1(nc(cc(=O)[nH]1)c1ncccc1)c1c(CN(Cc2nc(cs2)C)C)cccc1
• Canonical SMILES: Cc1csc(n1)CN(Cc1ccccc1c1[nH]c(=O)cc(n1)c1ccccn1)C
• InChI: InChI=1S/C22H21N5OS/c1-15-14-29-21(24-15)13-27(2)12-16-7-3-4-8-17(16)22-25-19(11-20(28)26-22)18-9-5-6-10-23-18/h3-11,14H,12-13H2,1-2H3,(H,25,26,28)
• InChIKey: NCLKFYAZFOWADD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.020937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8856966
• LogD (pH = 7.4): 2.2014217
• Log P: 2.3403723
• 摩尔折射率: 115.4566 cm^3
• 极化性: 43.582016 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: 1.89
• LOG S: -3.76
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6