6-(1-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 638553
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c(n(c(c1)C)c1cnccc1)C)CN1CCC(c2cc(=O)[nH]cn2)CC1
• Canonical SMILES: O=c1[nH]cnc(c1)C1CCN(CC1)Cc1cc(n(c1C)c1cccnc1)C
• InChI: InChI=1S/C21H25N5O/c1-15-10-18(16(2)26(15)19-4-3-7-22-12-19)13-25-8-5-17(6-9-25)20-11-21(27)24-14-23-20/h3-4,7,10-12,14,17H,5-6,8-9,13H2,1-2H3,(H,23,24,27)
• InChIKey: SMJLHSZYTGCBRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-{[2,5-dimethyl-1-(pyridin-3-yl)pyrrol-3-yl]methyl}piperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 6-{1-[(2,5-dimethyl-1-pyridin-3-yl-1H-pyrrol-3-yl)methyl]piperidin-4-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.719054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.856255
• LogD (pH = 7.4): -0.34232366
• Log P: 0.9910473
• 摩尔折射率: 118.7063 cm^3
• 极化性: 41.12126 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.42
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4