5-methyl-4-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 846957
• 分子式: C17H18N4O2S2
• 平均质量: 374.48042
• 单一同位素质量: 374.08711784
• SMILES: c12c(c(sc1ncnc2N(Cc1nc2c(s1)CCCC2)C)C(=O)O)C
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(ncn2)N(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C17H18N4O2S2/c1-9-13-15(18-8-19-16(13)25-14(9)17(22)23)21(2)7-12-20-10-5-3-4-6-11(10)24-12/h8H,3-7H2,1-2H3,(H,22,23)
• InChIKey: JMTYQVFNFBKGGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 5-methyl-4-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 5-methyl-4-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4035308
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8930538
• LogD (pH = 7.4): 0.76112366
• Log P: 3.6581686
• 摩尔折射率: 98.9831 cm^3
• 极化性: 36.906094 Å^3
• 极化表面积: 79.21 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: 3.76
• LOG S: -5.14
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4