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

• ChemBase编号: 518205
• 分子式: C20H22N6OS
• 平均质量: 394.49328
• 单一同位素质量: 394.15758035
• SMILES: n1c(N2CCC(c3cc(=O)[nH]cn3)CC2)cc(nc1N)Sc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Sc1cc(nc(n1)N)N1CCC(CC1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C20H22N6OS/c1-13-2-4-15(5-3-13)28-19-11-17(24-20(21)25-19)26-8-6-14(7-9-26)16-10-18(27)23-12-22-16/h2-5,10-12,14H,6-9H2,1H3,(H2,21,24,25)(H,22,23,27)
• InChIKey: JEZFAYNZOKWXHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.84
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 3.23

JChem

• 摩尔折射率: 116.3603 cm^3
• 极化性: 42.034557 Å^3
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.4302845
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.418463
• LogD (pH = 7.4): 3.4190311
• Log P: 3.4834447