1-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}piperidin-4-ol

• ChemBase编号: 782192
• 分子式: C22H24N4O4S
• 平均质量: 440.51536
• 单一同位素质量: 440.15182627
• SMILES: c1(c(c2c(s1)ncnc2NCC1Oc2c(OC1)cccc2)C)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1sc2c(c1C)c(NCC1COc3c(O1)cccc3)ncn2
• InChI: InChI=1S/C22H24N4O4S/c1-13-18-20(23-10-15-11-29-16-4-2-3-5-17(16)30-15)24-12-25-21(18)31-19(13)22(28)26-8-6-14(27)7-9-26/h2-5,12,14-15,27H,6-11H2,1H3,(H,23,24,25)
• InChIKey: AAYUDXZRFMGLRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}piperidin-4-ol
• IUPAC传统名: 1-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}piperidin-4-ol
• 别名: 1-({4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidin-6-yl}carbonyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.174651
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9955238
• LogD (pH = 7.4): 1.9969728
• Log P: 1.9969913
• 摩尔折射率: 118.6603 cm^3
• 极化性: 44.70075 Å^3
• 极化表面积: 96.81 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: 6
• 质子供体: 2
• Log P: 1.83
• LOG S: -5.13
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 4