N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 755171
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cc(oc1)CN1CCOCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H24N4O4/c1-13-9-14(2)22(18(24)20-13)4-3-19-17(23)15-10-16(26-12-15)11-21-5-7-25-8-6-21/h9-10,12H,3-8,11H2,1-2H3,(H,19,23)
• InChIKey: DFNMFLNXBRDMBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.906724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6365258
• LogD (pH = 7.4): -0.31161213
• Log P: -0.30540237
• 摩尔折射率: 98.3433 cm^3
• 极化性: 36.487076 Å^3
• 极化表面积: 87.38 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: -1.14
• LOG S: -2.16
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 6