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

• ChemBase编号: 431348
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1c(nc[nH]c1=O)C1CCN(C(=O)CN(Cc2ccncc2)C)CC1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)c1nc[nH]c(=O)c1)Cc1ccncc1
• InChI: InChI=1S/C18H23N5O2/c1-22(11-14-2-6-19-7-3-14)12-18(25)23-8-4-15(5-9-23)16-10-17(24)21-13-20-16/h2-3,6-7,10,13,15H,4-5,8-9,11-12H2,1H3,(H,20,21,24)
• InChIKey: CNDTWQYEXBMAIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.430823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9714962
• LogD (pH = 7.4): -0.7124066
• Log P: -0.59991753
• 摩尔折射率: 96.3547 cm^3
• 极化性: 36.348255 Å^3
• 极化表面积: 77.9 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: 5
• 质子供体: 1
• Log P: -1.0
• LOG S: -0.85
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5