[(2S,4R)-1-methyl-4-[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]pyrrolidin-2-yl]methanol

• ChemBase编号: 380550
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(c2sccc2ncn1)N1CCC(N[C@@H]2C[C@H](N(C2)C)CO)CC1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C17H25N5OS/c1-21-9-13(8-14(21)10-23)20-12-2-5-22(6-3-12)17-16-15(4-7-24-16)18-11-19-17/h4,7,11-14,20,23H,2-3,5-6,8-10H2,1H3/t13-,14+/m1/s1
• InChIKey: HGPBPUYGHIACFO-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-1-methyl-4-[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-1-methyl-4-[(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]pyrrolidin-2-yl]methanol
• 别名: {(2S,4R)-1-methyl-4-[(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)amino]pyrrolidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.110346
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8854892
• LogD (pH = 7.4): -1.3606815
• Log P: 0.9943816
• 摩尔折射率: 97.1371 cm^3
• 极化性: 38.32223 Å^3
• 极化表面积: 64.52 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: 2
• Log P: 2.07
• LOG S: -2.49
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4