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

• ChemBase编号: 360534
• 分子式: C21H24N4O4S
• 平均质量: 428.50466
• 单一同位素质量: 428.15182627
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C21H24N4O4S/c1-4-14(9-27-3)25-20(26)18-12(2)17-19(23-10-24-21(17)30-18)22-8-13-5-6-15-16(7-13)29-11-28-15/h5-7,10,14H,4,8-9,11H2,1-3H3,(H,25,26)(H,22,23,24)
• InChIKey: JTQQPODRWZEFJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.70395
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.319029
• LogD (pH = 7.4): 3.3204455
• Log P: 3.3204637
• 摩尔折射率: 115.6885 cm^3
• 极化性: 43.648014 Å^3
• 极化表面积: 94.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.74
• 极化表面积: 94.6 Å^2
• 可自由旋转的化学键: 6