1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 379541
• 分子式: C17H21ClN4
• 平均质量: 316.82844
• 单一同位素质量: 316.14547437
• SMILES: c1(ncc(CN2CC(CC2)N(C)C)cn1)c1ccc(cc1)Cl
• Canonical SMILES: CN(C1CCN(C1)Cc1cnc(nc1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H21ClN4/c1-21(2)16-7-8-22(12-16)11-13-9-19-17(20-10-13)14-3-5-15(18)6-4-14/h3-6,9-10,16H,7-8,11-12H2,1-2H3
• InChIKey: DMTJQEVFANHAPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7130865
• LogD (pH = 7.4): 0.7538428
• Log P: 2.855339
• 摩尔折射率: 102.0666 cm^3
• 极化性: 35.899384 Å^3
• 极化表面积: 32.26 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: 2.32
• LOG S: -2.48
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4