(3S,4S)-4-methoxy-N-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 438637
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(c2c(nc(n1)C)ccs2)N[C@H]1CN(C[C@@H]1OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1Nc1nc(C)nc2c1scc2)C(C)C
• InChI: InChI=1S/C15H22N4OS/c1-9(2)19-7-12(13(8-19)20-4)18-15-14-11(5-6-21-14)16-10(3)17-15/h5-6,9,12-13H,7-8H2,1-4H3,(H,16,17,18)/t12-,13-/m0/s1
• InChIKey: HLBZUFBLASZGDK-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methoxy-N-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4S)-1-isopropyl-4-methoxy-N-{2-methylthieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-amine
• 别名: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-2-methylthieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.350812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20559481
• LogD (pH = 7.4): 1.6118014
• Log P: 2.5740998
• 摩尔折射率: 86.4235 cm^3
• 极化性: 33.83249 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 2.93
• LOG S: -2.3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4