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

• ChemBase编号: 399205
• 分子式: C22H27N5O3S
• 平均质量: 441.54648
• 单一同位素质量: 441.18346075
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C22H27N5O3S/c1-4-27(5-2)9-8-23-21(28)19-14(3)18-20(25-12-26-22(18)31-19)24-11-15-6-7-16-17(10-15)30-13-29-16/h6-7,10,12H,4-5,8-9,11,13H2,1-3H3,(H,23,28)(H,24,25,26)
• InChIKey: WNNUHJAUXLHRGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.61142
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.06225986
• LogD (pH = 7.4): 1.5125097
• Log P: 3.160602
• 摩尔折射率: 123.2185 cm^3
• 极化性: 46.29508 Å^3
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.75
• LOG S: -4.2
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 6