1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}piperidin-4-amine

• ChemBase编号: 817225
• 分子式: C18H26FN5S
• 平均质量: 363.4959432
• 单一同位素质量: 363.18929508
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(NC[C@H]2NC[C@H](C2)F)CC1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC1CCN(CC1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C18H26FN5S/c1-11-12(2)25-18-16(11)17(22-10-23-18)24-5-3-14(4-6-24)21-9-15-7-13(19)8-20-15/h10,13-15,20-21H,3-9H2,1-2H3/t13-,15-/m0/s1
• InChIKey: PFUTVCWTGIAOCL-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}piperidin-4-amine
• 别名: 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6439179
• LogD (pH = 7.4): 0.24448334
• Log P: 2.6433194
• 摩尔折射率: 100.5724 cm^3
• 极化性: 38.41478 Å^3
• 极化表面积: 53.08 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: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -2.46
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4