(3S,4R)-N,N-dimethyl-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 649438
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C21H25N5O/c1-14-6-8-16(9-7-14)17-12-25(13-18(17)24(3)4)20(27)19-15(2)23-21-22-10-5-11-26(19)21/h5-11,17-18H,12-13H2,1-4H3/t17-,18+/m0/s1
• InChIKey: FGNQXGRZJPOHGI-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6599404
• LogD (pH = 7.4): 0.08350417
• Log P: 1.2500539
• 摩尔折射率: 108.2687 cm^3
• 极化性: 40.216652 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 1.63
• LOG S: -3.24
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3