2-hydroxy-3-(2-methylphenoxy)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide

• ChemBase编号: 836191
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)C(COc1c(C)cccc1)O
• Canonical SMILES: O=C(C(COc1ccccc1C)O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H24N4O4/c1-14-4-2-3-5-17(14)27-12-16(24)19(25)20-11-15-10-18(22-13-21-15)23-6-8-26-9-7-23/h2-5,10,13,16,24H,6-9,11-12H2,1H3,(H,20,25)
• InChIKey: WNVRZHIMOLJFNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-(2-methylphenoxy)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• IUPAC传统名: 2-hydroxy-3-(2-methylphenoxy)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• 别名: 2-hydroxy-3-(2-methylphenoxy)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.252531
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0870224
• LogD (pH = 7.4): 1.1116729
• Log P: 1.1120026
• 摩尔折射率: 100.9748 cm^3
• 极化性: 38.274616 Å^3
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.46
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 7