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

• ChemBase编号: 836398
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc([nH]c(=O)c1)C)C1CN(Cc2n(Cc3cnccc3)ccc2)CCC1
• Canonical SMILES: O=c1cc(nc([nH]1)C)C1CCCN(C1)Cc1cccn1Cc1cccnc1
• InChI: InChI=1S/C21H25N5O/c1-16-23-20(11-21(27)24-16)18-6-3-9-25(14-18)15-19-7-4-10-26(19)13-17-5-2-8-22-12-17/h2,4-5,7-8,10-12,18H,3,6,9,13-15H2,1H3,(H,23,24,27)
• InChIKey: GMWXOTSWYVRHDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.387737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.813664
• LogD (pH = 7.4): -0.0042116744
• Log P: 0.99049014
• 摩尔折射率: 107.1918 cm^3
• 极化性: 40.510128 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: 1.14
• LOG S: -1.52
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5