4-hydroxy-2-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}methyl)quinoline-6-carboxamide

• ChemBase编号: 451393
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(nc(cc2O)CNCc2nc3c(c(n2)C)CCCC3)ccc(c1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CNCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H23N5O2/c1-12-15-4-2-3-5-17(15)26-20(24-12)11-23-10-14-9-19(27)16-8-13(21(22)28)6-7-18(16)25-14/h6-9,23H,2-5,10-11H2,1H3,(H2,22,28)(H,25,27)
• InChIKey: BTUDVQYUWIXZQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}methyl)quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}methyl)quinoline-6-carboxamide
• 别名: 4-hydroxy-2-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}methyl)quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.593681
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8113424
• LogD (pH = 7.4): 2.0668359
• Log P: 2.0745573
• 摩尔折射率: 106.2019 cm^3
• 极化性: 41.63168 Å^3
• 极化表面积: 114.02 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: 6
• 质子供体: 3
• Log P: 2.51
• LOG S: -4.09
• 极化表面积: 114.02 Å^2
• 可自由旋转的化学键: 5