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

• ChemBase编号: 508260
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(cc(=O)[nH]c1C)C1CCN(Cc2cn(nc2)C)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C15H21N5O/c1-11-17-14(7-15(21)18-11)13-3-5-20(6-4-13)10-12-8-16-19(2)9-12/h7-9,13H,3-6,10H2,1-2H3,(H,17,18,21)
• InChIKey: VGQVVEMHMOJRCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.350461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.892196
• LogD (pH = 7.4): -1.1440887
• Log P: -0.2930705
• 摩尔折射率: 94.2053 cm^3
• 极化性: 30.91965 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.4
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3