4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 412805
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H18N4O3S/c1-10-14-16(19-7-11-4-5-12-13(6-11)25-9-24-12)20-8-21-17(14)26-15(10)18(23)22(2)3/h4-6,8H,7,9H2,1-3H3,(H,19,20,21)
• InChIKey: IUPYHKOUJULSJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(1,3-benzodioxol-5-ylmethyl)amino]-N,N,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.87

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.507122
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6505952
• LogD (pH = 7.4): 2.652
• Log P: 2.6520178
• 摩尔折射率: 100.5989 cm^3
• 极化性: 37.42472 Å^3
• 极化表面积: 76.58 Å^2