(1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}piperidin-4-yl)methanol

• ChemBase编号: 645027
• 分子式: C22H24N4O4S
• 平均质量: 440.51536
• 单一同位素质量: 440.15182627
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N4O4S/c1-13-18-20(23-9-15-2-3-16-17(8-15)30-12-29-16)24-11-25-21(18)31-19(13)22(28)26-6-4-14(10-27)5-7-26/h2-3,8,11,14,27H,4-7,9-10,12H2,1H3,(H,23,24,25)
• InChIKey: KXMSFSACVXRPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}piperidin-4-yl)methanol
• 别名: [1-({4-[(1,3-benzodioxol-5-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidin-6-yl}carbonyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.4632
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.4292607
• LogD (pH = 7.4): 2.4306602
• Log P: 2.4306781
• 摩尔折射率: 119.1412 cm^3
• 极化性: 44.693687 Å^3
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.7
• LOG S: -4.78
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 5