5-{[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 535101
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(nc1)N(C)C)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C20H29N5/c1-15-6-8-17(9-7-15)18-13-25(14-19(18)23(2)3)12-16-10-21-20(22-11-16)24(4)5/h6-11,18-19H,12-14H2,1-5H3/t18-,19+/m0/s1
• InChIKey: PHDJIBAIIRTNDR-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5981005
• LogD (pH = 7.4): 0.9186317
• Log P: 2.8713574
• 摩尔折射率: 105.7779 cm^3
• 极化性: 39.873356 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.62
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5