(3S,4R)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 527147
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C20H23N5O2/c1-23(2)18-13-25(11-16(18)14-5-7-15(27-3)8-6-14)19(26)17-12-24-10-4-9-21-20(24)22-17/h4-10,12,16,18H,11,13H2,1-3H3/t16-,18+/m0/s1
• InChIKey: IVOFPXMFNMAHRG-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-4-(4-methoxyphenyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9639837
• LogD (pH = 7.4): -0.2131545
• Log P: 0.9134403
• 摩尔折射率: 104.8497 cm^3
• 极化性: 39.2098 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.47
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4