5,6-dimethyl-2-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 508677
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c12c(c(=O)[nH]c(n1)CCNCc1c(nn(c1)CC=C)C)c(c(s2)C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CNCCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H23N5OS/c1-5-8-23-10-14(12(3)22-23)9-19-7-6-15-20-17(24)16-11(2)13(4)25-18(16)21-15/h5,10,19H,1,6-9H2,2-4H3,(H,20,21,24)
• InChIKey: ZRTDJDKAFNJPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-[2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5,6-dimethyl-2-[2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 2-(2-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}ethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.634346
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3643747
• LogD (pH = 7.4): 1.1529667
• Log P: 2.2932947
• 摩尔折射率: 113.857 cm^3
• 极化性: 37.685356 Å^3
• 极化表面积: 71.31 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: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.41
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7