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

• ChemBase编号: 730544
• 分子式: C22H26N4S
• 平均质量: 378.53364
• 单一同位素质量: 378.18781785
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(c2sccc2)nc1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C22H26N4S/c1-16-6-8-18(9-7-16)19-14-26(15-20(19)25(2)3)13-17-11-23-22(24-12-17)21-5-4-10-27-21/h4-12,19-20H,13-15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: UDYCHAXBSWIJRH-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41496935
• LogD (pH = 7.4): 2.0090673
• Log P: 4.0692587
• 摩尔折射率: 123.7043 cm^3
• 极化性: 44.006542 Å^3
• 极化表面积: 32.26 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: 3.13
• LOG S: -3.62
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5