3-{[1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 674584
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nc(nc(c1)CCC)C)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C20H26N4O/c1-3-5-18-12-19(23-14(2)22-18)24-9-8-16(13-24)10-15-6-4-7-17(11-15)20(21)25/h4,6-7,11-12,16H,3,5,8-10,13H2,1-2H3,(H2,21,25)
• InChIKey: XJTWIDVDPNLVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(2-methyl-6-propylpyrimidin-4-yl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-{[1-(2-methyl-6-propyl-4-pyrimidinyl)-3-pyrrolidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.607173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4705362
• LogD (pH = 7.4): 3.6654954
• Log P: 3.7644722
• 摩尔折射率: 101.6952 cm^3
• 极化性: 37.710876 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.2
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 6