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

• ChemBase编号: 389222
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H24N4O3/c1-25-17-4-2-3-15(11-17)5-6-19(24)20-13-16-12-18(22-14-21-16)23-7-9-26-10-8-23/h2-4,11-12,14H,5-10,13H2,1H3,(H,20,24)
• InChIKey: VYOJKKTVYBRKFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.01013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6560781
• LogD (pH = 7.4): 1.6807367
• Log P: 1.6810606
• 摩尔折射率: 99.72 cm^3
• 极化性: 37.70054 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.25
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7