1-(6-methyl-3-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}quinolin-2-yl)piperidin-3-ol

• ChemBase编号: 354231
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN(Cc1ncncc1)C)N1CC(O)CCC1
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O)Cc1ccncn1
• InChI: InChI=1S/C22H27N5O/c1-16-5-6-21-17(10-16)11-18(12-26(2)13-19-7-8-23-15-24-19)22(25-21)27-9-3-4-20(28)14-27/h5-8,10-11,15,20,28H,3-4,9,12-14H2,1-2H3
• InChIKey: GOVQSNGIVIUMRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-3-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}quinolin-2-yl)piperidin-3-ol
• IUPAC传统名: 1-(6-methyl-3-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}quinolin-2-yl)piperidin-3-ol
• 别名: 1-(6-methyl-3-{[methyl(4-pyrimidinylmethyl)amino]methyl}-2-quinolinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1273577
• LogD (pH = 7.4): 2.9171028
• Log P: 2.9461172
• 摩尔折射率: 112.5635 cm^3
• 极化性: 43.809204 Å^3
• 极化表面积: 65.38 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: 1
• Log P: 0.07
• LOG S: -1.0
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5