2-(3-{[cyclohexyl(pyridin-2-ylmethyl)amino]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 614393
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN(Cc2ncccc2)C2CCCCC2)ccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1cccc(c1)CN(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C24H28N4O/c1-18-14-23(29)27-24(26-18)20-9-7-8-19(15-20)16-28(22-11-3-2-4-12-22)17-21-10-5-6-13-25-21/h5-10,13-15,22H,2-4,11-12,16-17H2,1H3,(H,26,27,29)
• InChIKey: DLRARVHZMRABDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.125906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2529541
• LogD (pH = 7.4): 3.0188992
• Log P: 3.5900502
• 摩尔折射率: 117.3297 cm^3
• 极化性: 44.723145 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.67
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6