N,2-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 327998
• 分子式: C13H15N5S
• 平均质量: 273.3567
• 单一同位素质量: 273.10481651
• SMILES: c1(c2c(nc(n1)C)scc2)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(c1nc(C)nc2c1ccs2)C
• InChI: InChI=1S/C13H15N5S/c1-8-6-14-11(15-8)7-18(3)12-10-4-5-19-13(10)17-9(2)16-12/h4-6H,7H2,1-3H3,(H,14,15)
• InChIKey: GYTZJLZSKBMWLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: N,2-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.0006075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7907107
• LogD (pH = 7.4): 2.5128636
• Log P: 2.5337315
• 摩尔折射率: 76.8674 cm^3
• 极化性: 28.81522 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.62
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3