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

• ChemBase编号: 750134
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCCN1C(=O)OCCC1
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NCCN1CCCOC1=O
• InChI: InChI=1S/C15H23N5O3/c21-12-3-8-19(9-4-12)13-2-5-16-14(18-13)17-6-10-20-7-1-11-23-15(20)22/h2,5,12,21H,1,3-4,6-11H2,(H,16,17,18)
• InChIKey: GYDQTYBUVINIPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9778185
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2690613
• LogD (pH = 7.4): -0.19601545
• Log P: -0.024874622
• 摩尔折射率: 88.1388 cm^3
• 极化性: 32.2141 Å^3
• 极化表面积: 90.82 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: 2
• Log P: 1.02
• LOG S: -2.41
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 5