6-cyclopropyl-2-(4-{[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 356109
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1c([nH]c(=O)cc1C1CC1)c1ccc(CN2CC(n3cncc3)CC2)cc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccc(cc1)CN1CCC(C1)n1cncc1)C1CC1
• InChI: InChI=1S/C21H23N5O/c27-20-11-19(16-5-6-16)23-21(24-20)17-3-1-15(2-4-17)12-25-9-7-18(13-25)26-10-8-22-14-26/h1-4,8,10-11,14,16,18H,5-7,9,12-13H2,(H,23,24,27)
• InChIKey: HKLVEJJRVUFQRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-2-(4-{[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-cyclopropyl-2-(4-{[3-(imidazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-cyclopropyl-2-(4-{[3-(1H-imidazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.228435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3744607
• LogD (pH = 7.4): 0.4361147
• Log P: 1.3673345
• 摩尔折射率: 106.0825 cm^3
• 极化性: 39.770493 Å^3
• 极化表面积: 62.52 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: 1
• Log P: 1.34
• LOG S: -2.98
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5