2-({[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]amino}methyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 508833
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nc(cc(n1)CC)NCc1[nH]c(=O)cc(n1)C)N1CCCCC1
• Canonical SMILES: CCc1cc(NCc2nc(C)cc(=O)[nH]2)nc(n1)N1CCCCC1
• InChI: InChI=1S/C17H24N6O/c1-3-13-10-14(18-11-15-19-12(2)9-16(24)21-15)22-17(20-13)23-7-5-4-6-8-23/h9-10H,3-8,11H2,1-2H3,(H,18,20,22)(H,19,21,24)
• InChIKey: ZSXRRJRPEFFPMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.123196
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.29431367
• LogD (pH = 7.4): 1.6072103
• Log P: 1.8261124
• 摩尔折射率: 97.5743 cm^3
• 极化性: 34.92565 Å^3
• 极化表面积: 82.51 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: 2
• Log P: 2.14
• LOG S: -3.42
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5