5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 544444
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(c2cc(OC)ccc2)CCC1)Cc1cnc(nc1)N(C)C
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C18H24N4O/c1-21(2)18-19-11-14(12-20-18)13-22-9-5-8-17(22)15-6-4-7-16(10-15)23-3/h4,6-7,10-12,17H,5,8-9,13H2,1-3H3
• InChIKey: LZHHUIJNQFXRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{[2-(3-methoxyphenyl)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): 0.48400024
• LogD (pH = 7.4): 2.225663
• Log P: 2.8103285
• 摩尔折射率: 93.9266 cm^3
• 极化性: 35.474186 Å^3
• 极化表面积: 41.49 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: 2.39
• LOG S: -2.51
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5