6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 786858
• 分子式: C22H22N4O3S
• 平均质量: 422.50008
• 单一同位素质量: 422.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)N1CC2CC1CC2
• InChI: InChI=1S/C22H22N4O3S/c1-12-18-20(23-8-13-3-5-16-17(7-13)29-11-28-16)24-10-25-21(18)30-19(12)22(27)26-9-14-2-4-15(26)6-14/h3,5,7,10,14-15H,2,4,6,8-9,11H2,1H3,(H,23,24,25)
• InChIKey: YUMVWVAPDSSVAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: 6-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-N-(1,3-benzodioxol-5-ylmethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.50641
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.452176
• LogD (pH = 7.4): 3.453573
• Log P: 3.4535909
• 摩尔折射率: 115.1511 cm^3
• 极化性: 43.324833 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: 2.92
• LOG S: -4.97
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4