N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-6-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 516790
• 分子式: C25H22N4O3S
• 平均质量: 458.53218
• 单一同位素质量: 458.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H22N4O3S/c1-15-21-23(26-11-16-6-7-19-20(10-16)32-14-31-19)27-13-28-24(21)33-22(15)25(30)29-9-8-17-4-2-3-5-18(17)12-29/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,26,27,28)
• InChIKey: ANJFBTRPAPFJRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-6-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.506344
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.414965
• LogD (pH = 7.4): 4.416362
• Log P: 4.4163795
• 摩尔折射率: 128.5211 cm^3
• 极化性: 48.09306 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.45
• LOG S: -6.07
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4