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

• ChemBase编号: 738850
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: N1(c2c3c(nc(n2)C)scc3)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C20H24N4OS/c1-13-21-19(16-9-10-26-20(16)22-13)24-11-17(18(12-24)23(2)3)14-5-7-15(25-4)8-6-14/h5-10,17-18H,11-12H2,1-4H3/t17-,18+/m0/s1
• InChIKey: KOQJSHLDJCZDPW-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6619472
• LogD (pH = 7.4): 2.4168425
• Log P: 4.0003967
• 摩尔折射率: 106.9418 cm^3
• 极化性: 40.83289 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 2.8
• LOG S: -3.27
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4