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

• ChemBase编号: 504972
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nc(cc(n1)C)NCCc1[nH]c(=O)cc(n1)C)N1CCCCC1
• Canonical SMILES: Cc1cc(NCCc2nc(C)cc(=O)[nH]2)nc(n1)N1CCCCC1
• InChI: InChI=1S/C17H24N6O/c1-12-10-15(22-17(20-12)23-8-4-3-5-9-23)18-7-6-14-19-13(2)11-16(24)21-14/h10-11H,3-9H2,1-2H3,(H,18,20,22)(H,19,21,24)
• InChIKey: DTRRSTGWMUDZDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.261131
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.25637323
• LogD (pH = 7.4): 1.0019219
• Log P: 1.3249038
• 摩尔折射率: 97.6468 cm^3
• 极化性: 34.92631 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: 2.26
• LOG S: -3.53
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5