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

• ChemBase编号: 423302
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C15H20N6O2/c1-10-7-14(23)19-12(18-10)8-17-15-16-5-4-13(20-15)21-6-2-3-11(22)9-21/h4-5,7,11,22H,2-3,6,8-9H2,1H3,(H,16,17,20)(H,18,19,23)
• InChIKey: YCAGVXICOWAQID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.112016
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.6879239
• LogD (pH = 7.4): 0.036031008
• Log P: 0.0735813
• 摩尔折射率: 89.7174 cm^3
• 极化性: 31.981936 Å^3
• 极化表面积: 102.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.34
• LOG S: -2.53
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 4