(1R,2R)-1-[(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]-2,3-dihydro-1H-inden-2-ol

• ChemBase编号: 731119
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c12c(N3CCC(N[C@@H]4c5c(C[C@H]4O)cccc5)CC3)ncnc1sc(c2)C
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC1CCN(CC1)c1ncnc3c1cc(s3)C)cccc2
• InChI: InChI=1S/C21H24N4OS/c1-13-10-17-20(22-12-23-21(17)27-13)25-8-6-15(7-9-25)24-19-16-5-3-2-4-14(16)11-18(19)26/h2-5,10,12,15,18-19,24,26H,6-9,11H2,1H3/t18-,19-/m1/s1
• InChIKey: ICTAZVSIQSZOFJ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-1-[(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]-2,3-dihydro-1H-inden-2-ol
• IUPAC传统名: (1R,2R)-1-[(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]-2,3-dihydro-1H-inden-2-ol
• 别名: (1R,2R)-1-{[1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino}indan-2-ol

理论计算性质

JChem

• Acid pKa: 14.372679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33291072
• LogD (pH = 7.4): 1.5941819
• Log P: 3.4791365
• 摩尔折射率: 109.5247 cm^3
• 极化性: 41.881855 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.21
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3