N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(oxolan-2-ylmethoxy)acetamide

• ChemBase编号: 656904
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)COCC1OCCC1
• Canonical SMILES: O=C(NCc1ncnc(c1)N1CCOCC1)COCC1CCCO1
• InChI: InChI=1S/C16H24N4O4/c21-16(11-23-10-14-2-1-5-24-14)17-9-13-8-15(19-12-18-13)20-3-6-22-7-4-20/h8,12,14H,1-7,9-11H2,(H,17,21)
• InChIKey: VHKHUNWDONWZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(oxolan-2-ylmethoxy)acetamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(oxolan-2-ylmethoxy)acetamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-(tetrahydro-2-furanylmethoxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.974087
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.22068956
• LogD (pH = 7.4): -0.19603403
• Log P: -0.1957092
• 摩尔折射率: 88.642 cm^3
• 极化性: 33.68304 Å^3
• 极化表面积: 85.81 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: 1
• Log P: -1.83
• LOG S: -1.4
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 7