(3R,4S)-4-(5-methylfuran-2-yl)-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-amine

• ChemBase编号: 400243
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: N1(c2c3c(ncn2)scc3)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1c1ccc(o1)C)c1ncnc2c1ccs2
• InChI: InChI=1S/C15H16N4OS/c1-9-2-3-13(20-9)11-6-19(7-12(11)16)14-10-4-5-21-15(10)18-8-17-14/h2-5,8,11-12H,6-7,16H2,1H3/t11-,12-/m0/s1
• InChIKey: DTQFAGLOLQEQHE-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(5-methylfuran-2-yl)-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(5-methylfuran-2-yl)-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85799384
• LogD (pH = 7.4): 0.20074266
• Log P: 2.1250489
• 摩尔折射率: 83.1187 cm^3
• 极化性: 31.509243 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.87
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 2