2-({methyl[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}methyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 834015
• 分子式: C18H16N6OS
• 平均质量: 364.42424
• 单一同位素质量: 364.11063016
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(c1nc(nc(c1)C)c1cnccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N(Cc1nc2ccsc2c(=O)[nH]1)C
• InChI: InChI=1S/C18H16N6OS/c1-11-8-15(23-17(20-11)12-4-3-6-19-9-12)24(2)10-14-21-13-5-7-26-16(13)18(25)22-14/h3-9H,10H2,1-2H3,(H,21,22,25)
• InChIKey: QMEQIVFTMOPVPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.968497
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9953302
• LogD (pH = 7.4): 2.418577
• Log P: 2.438581
• 摩尔折射率: 113.0308 cm^3
• 极化性: 37.438747 Å^3
• 极化表面积: 83.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.2
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4