2-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-3H,4H,5H,7H-thieno[3,4-d]pyrimidin-4-one

• ChemBase编号: 367993
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: [nH]1c(nc2c(c1=O)CSC2)c1cc(CN(Cc2cn(nc2)C)C)ccc1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)c1nc2CSCc2c(=O)[nH]1
• InChI: InChI=1S/C19H21N5OS/c1-23(9-14-7-20-24(2)10-14)8-13-4-3-5-15(6-13)18-21-17-12-26-11-16(17)19(25)22-18/h3-7,10H,8-9,11-12H2,1-2H3,(H,21,22,25)
• InChIKey: KNOBCLVHDBDRKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-3H,4H,5H,7H-thieno[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-[3-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenyl]-3H,5H,7H-thieno[3,4-d]pyrimidin-4-one
• 别名: 2-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.008985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58781475
• LogD (pH = 7.4): 1.1117586
• Log P: 1.3884003
• 摩尔折射率: 118.195 cm^3
• 极化性: 39.87177 Å^3
• 极化表面积: 62.52 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.3
• 极化表面积: 66.81 Å^2