6-methyl-2-({[1-(pyridin-3-yl)propan-2-yl]amino}methyl)quinolin-4-ol

• ChemBase编号: 828468
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c12c(nc(cc1O)CNC(Cc1cnccc1)C)ccc(c2)C
• Canonical SMILES: CC(Cc1cccnc1)NCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H21N3O/c1-13-5-6-18-17(8-13)19(23)10-16(22-18)12-21-14(2)9-15-4-3-7-20-11-15/h3-8,10-11,14,21H,9,12H2,1-2H3,(H,22,23)
• InChIKey: XRYBKBKWVDVHGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({[1-(pyridin-3-yl)propan-2-yl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-methyl-2-({[1-(pyridin-3-yl)propan-2-yl]amino}methyl)quinolin-4-ol
• 别名: 6-methyl-2-{[(1-methyl-2-pyridin-3-ylethyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.369563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4877198
• LogD (pH = 7.4): 2.1909647
• Log P: 3.192614
• 摩尔折射率: 91.3567 cm^3
• 极化性: 36.876247 Å^3
• 极化表面积: 58.04 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: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -1.8
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5