(3S,4S)-1-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 500813
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c12c(sc(c2CC)C)ncnc1N1C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C17H24N4OS/c1-3-12-11(2)23-17-15(12)16(18-10-19-17)21-8-13(14(22)9-21)20-6-4-5-7-20/h10,13-14,22H,3-9H2,1-2H3/t13-,14-/m0/s1
• InChIKey: IQJHIQYDDCBCPM-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-(5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl)-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.168182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18903604
• LogD (pH = 7.4): 1.8668569
• Log P: 3.2819238
• 摩尔折射率: 94.6794 cm^3
• 极化性: 35.973644 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 2.75
• LOG S: -2.97
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3