6-cyclopropyl-2-(3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 454789
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1c([nH]c(=O)cc1C1CC1)c1cc(CN2C(c3cnccc3)CCCC2)ccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1cccc(c1)CN1CCCCC1c1cccnc1)C1CC1
• InChI: InChI=1S/C24H26N4O/c29-23-14-21(18-9-10-18)26-24(27-23)19-6-3-5-17(13-19)16-28-12-2-1-8-22(28)20-7-4-11-25-15-20/h3-7,11,13-15,18,22H,1-2,8-10,12,16H2,(H,26,27,29)
• InChIKey: PDCQMLVQVZYPSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.129453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6568926
• LogD (pH = 7.4): 2.4231184
• Log P: 3.0340662
• 摩尔折射率: 115.8433 cm^3
• 极化性: 43.98757 Å^3
• 极化表面积: 57.59 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: 3.04
• LOG S: -3.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5