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

• ChemBase编号: 500136
• 分子式: C20H22N4O4S
• 平均质量: 414.47808
• 单一同位素质量: 414.1361762
• SMILES: c1(c(c2c(s1)ncnc2NCC1Oc2c(OC1)cccc2)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1sc2c(c1C)c(NCC1COc3c(O1)cccc3)ncn2
• InChI: InChI=1S/C20H22N4O4S/c1-12-16-18(22-9-13-10-27-14-5-3-4-6-15(14)28-13)23-11-24-20(16)29-17(12)19(25)21-7-8-26-2/h3-6,11,13H,7-10H2,1-2H3,(H,21,25)(H,22,23,24)
• InChIKey: DBSZSPGYWQCUJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.597543
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.4067922
• LogD (pH = 7.4): 2.4082613
• Log P: 2.4082801
• 摩尔折射率: 111.0828 cm^3
• 极化性: 41.82197 Å^3
• 极化表面积: 94.6 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: 6
• 质子供体: 2
• Log P: 3.1
• LOG S: -5.13
• 极化表面积: 94.6 Å^2
• 可自由旋转的化学键: 6