2-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}-6-chloroquinolin-4-ol

• ChemBase编号: 353428
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c12c(nc(cc1O)CN1CCC(c3nc(ncc3)N)CC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C19H20ClN5O/c20-13-1-2-17-15(9-13)18(26)10-14(23-17)11-25-7-4-12(5-8-25)16-3-6-22-19(21)24-16/h1-3,6,9-10,12H,4-5,7-8,11H2,(H,23,26)(H2,21,22,24)
• InChIKey: ZFJILONSACGLMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}-6-chloroquinolin-4-ol
• IUPAC传统名: 2-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}-6-chloroquinolin-4-ol
• 别名: 2-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]methyl}-6-chloroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.855519
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.100224
• LogD (pH = 7.4): 2.566273
• Log P: 2.7816706
• 摩尔折射率: 102.4839 cm^3
• 极化性: 40.115658 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -2.83
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 3