(3R,4S)-4-cyclopropyl-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-amine

• ChemBase编号: 668710
• 分子式: C14H18N4S
• 平均质量: 274.38452
• 单一同位素质量: 274.1252176
• SMILES: N1(c2c3c(sc(c3)C)ncn2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Cc1cc2c(s1)ncnc2N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C14H18N4S/c1-8-4-10-13(16-7-17-14(10)19-8)18-5-11(9-2-3-9)12(15)6-18/h4,7,9,11-12H,2-3,5-6,15H2,1H3/t11-,12+/m1/s1
• InChIKey: UKFUFWSGEXDYOA-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48320162
• LogD (pH = 7.4): 0.1801705
• Log P: 2.539988
• 摩尔折射率: 78.0936 cm^3
• 极化性: 29.909119 Å^3
• 极化表面积: 55.04 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: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -1.67
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 2