4,6-dimethoxy-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 475317
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n1c(nc(cc1OC)OC)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: COc1cc(OC)nc(n1)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C16H21N5O3/c1-22-13-10-14(23-2)20-16(19-13)18-11-12-4-3-5-17-15(12)21-6-8-24-9-7-21/h3-5,10H,6-9,11H2,1-2H3,(H,18,19,20)
• InChIKey: RZFIRPUILIFSMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethoxy-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4,6-dimethoxy-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}pyrimidin-2-amine
• 别名: 4,6-dimethoxy-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.903343
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.3634158
• LogD (pH = 7.4): 2.0432076
• Log P: 2.0656738
• 摩尔折射率: 92.6878 cm^3
• 极化性: 33.768894 Å^3
• 极化表面积: 81.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.59
• 极化表面积: 81.63 Å^2
• 可自由旋转的化学键: 4