N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}quinoline-3-carboxamide

• ChemBase编号: 518138
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)c1cc2c(nc1)cccc2
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H19N5O2/c25-19(15-9-14-3-1-2-4-17(14)20-11-15)21-12-16-10-18(23-13-22-16)24-5-7-26-8-6-24/h1-4,9-11,13H,5-8,12H2,(H,21,25)
• InChIKey: GYPLEPLYWYOHFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}quinoline-3-carboxamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}quinoline-3-carboxamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.067961
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5453085
• LogD (pH = 7.4): 1.5713114
• Log P: 1.5716524
• 摩尔折射率: 98.5257 cm^3
• 极化性: 37.88314 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.28
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 4