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

• ChemBase编号: 780613
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(c2c(OC)cccc2)CCC1)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCC1c1ccccc1OC
• InChI: InChI=1S/C19H26N4O/c1-3-10-20-19-21-12-15(13-22-19)14-23-11-6-8-17(23)16-7-4-5-9-18(16)24-2/h4-5,7,9,12-13,17H,3,6,8,10-11,14H2,1-2H3,(H,20,21,22)
• InChIKey: NJTLAROKJJSCJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• 别名: 5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-N-propylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.87194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85102946
• LogD (pH = 7.4): 2.5627553
• Log P: 3.054393
• 摩尔折射率: 98.9644 cm^3
• 极化性: 37.318394 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.79
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7