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

• ChemBase编号: 712368
• 分子式: C26H24N4O4S
• 平均质量: 488.55816
• 单一同位素质量: 488.15182627
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C26H24N4O4S/c1-15-22-24(27-11-16-6-7-19-20(10-16)34-14-33-19)29-13-30-26(22)35-23(15)25(31)28-12-21-18-5-3-2-4-17(18)8-9-32-21/h2-7,10,13,21H,8-9,11-12,14H2,1H3,(H,28,31)(H,27,29,30)
• InChIKey: KQYSULRZIUNYGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.588299
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.204058
• LogD (pH = 7.4): 4.2054768
• Log P: 4.205495
• 摩尔折射率: 134.3381 cm^3
• 极化性: 50.563023 Å^3
• 极化表面积: 94.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.02
• LOG S: -6.54
• 极化表面积: 94.6 Å^2
• 可自由旋转的化学键: 6