(3R,4S)-1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-(4-methoxyphenyl)pyrrolidin-3-amine

• ChemBase编号: 418801
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c12c(sc(c2C)C)ncnc1N1C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C19H22N4OS/c1-11-12(2)25-19-17(11)18(21-10-22-19)23-8-15(16(20)9-23)13-4-6-14(24-3)7-5-13/h4-7,10,15-16H,8-9,20H2,1-3H3/t15-,16+/m1/s1
• InChIKey: CBVWKLDIGVUPNS-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-(4-methoxyphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-(4-methoxyphenyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-(4-methoxyphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7564902
• LogD (pH = 7.4): 1.6061679
• Log P: 3.7616801
• 摩尔折射率: 102.3456 cm^3
• 极化性: 38.90257 Å^3
• 极化表面积: 64.27 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: 2.95
• LOG S: -3.3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3