N-(1,3-benzothiazol-2-ylmethyl)-4-[(2-methoxyethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 773468
• 分子式: C19H19N5O2S2
• 平均质量: 413.51646
• 单一同位素质量: 413.09801687
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)NCc1nc2c(s1)cccc2
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H19N5O2S2/c1-11-15-17(20-7-8-26-2)22-10-23-19(15)28-16(11)18(25)21-9-14-24-12-5-3-4-6-13(12)27-14/h3-6,10H,7-9H2,1-2H3,(H,21,25)(H,20,22,23)
• InChIKey: AOAFZPHICCVXIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.316781
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9699774
• LogD (pH = 7.4): 2.9715056
• Log P: 2.9715252
• 摩尔折射率: 111.3765 cm^3
• 极化性: 42.766956 Å^3
• 极化表面积: 89.03 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: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -5.39
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 6