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

• ChemBase编号: 329827
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H22N6O2/c1-11-9-15(24)20-13(19-11)4-6-17-16-18-7-5-14(21-16)22-8-2-3-12(23)10-22/h5,7,9,12,23H,2-4,6,8,10H2,1H3,(H,17,18,21)(H,19,20,24)
• InChIKey: CSLGYQDHGDFRDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.250071
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.92851555
• LogD (pH = 7.4): 0.13807927
• Log P: 0.31059402
• 摩尔折射率: 94.4168 cm^3
• 极化性: 33.814217 Å^3
• 极化表面积: 102.74 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: 5
• 质子供体: 3
• Log P: 0.31
• LOG S: -3.19
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 5