2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-6-propyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 450811
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1(nc(cc1C)C)C1CN(CC1)Cc1ccc(c2[nH]c(=O)cc(n2)CCC)cc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C23H29N5O/c1-4-5-20-13-22(29)25-23(24-20)19-8-6-18(7-9-19)14-27-11-10-21(15-27)28-17(3)12-16(2)26-28/h6-9,12-13,21H,4-5,10-11,14-15H2,1-3H3,(H,24,25,29)
• InChIKey: FBGDOMRPWQHAHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-6-propyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-6-propyl-3H-pyrimidin-4-one
• 别名: 2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-6-propylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.17661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08028723
• LogD (pH = 7.4): 1.823239
• Log P: 2.6216235
• 摩尔折射率: 128.8072 cm^3
• 极化性: 44.019455 Å^3
• 极化表面积: 62.52 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.49
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6