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

• ChemBase编号: 403133
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H23N7O2/c1-11-9-14(25)22-16(20-11)19-7-6-18-15-17-5-4-13(21-15)23-8-2-3-12(24)10-23/h4-5,9,12,24H,2-3,6-8,10H2,1H3,(H,17,18,21)(H2,19,20,22,25)
• InChIKey: RTMJVZFJACOYLP-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)amino]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[(2-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}ethyl)amino]-6-methyl-3H-pyrimidin-4-one
• 别名: 2-[(2-{[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}ethyl)amino]-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.102065
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.12196533
• LogD (pH = 7.4): 0.18841094
• Log P: 0.20195787
• 摩尔折射率: 97.8809 cm^3
• 极化性: 34.967777 Å^3
• 极化表面积: 114.77 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: 5
• 质子供体: 4
• Log P: 0.86
• LOG S: -2.45
• 极化表面积: 119.06 Å^2
• 可自由旋转的化学键: 6