2-amino-6-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 672410
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: [nH]1c(nc(cc1=O)CC(=O)N1CCN(Cc2ncccc2C)CC1)N
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)Cc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C17H22N6O2/c1-12-3-2-4-19-14(12)11-22-5-7-23(8-6-22)16(25)10-13-9-15(24)21-17(18)20-13/h2-4,9H,5-8,10-11H2,1H3,(H3,18,20,21,24)
• InChIKey: ARNMMSYWWOJBAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)-3H-pyrimidin-4-one
• 别名: 2-amino-6-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.1415
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2546166
• LogD (pH = 7.4): -0.6590017
• Log P: -0.63597894
• 摩尔折射率: 94.6434 cm^3
• 极化性: 35.584545 Å^3
• 极化表面积: 103.92 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: 5
• 质子供体: 2
• Log P: -0.52
• LOG S: -1.26
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 4