5-(1H-imidazol-1-ylmethyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}furan-2-carboxamide

• ChemBase编号: 669071
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(oc(cc1)Cn1cncc1)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H20N6O3/c25-18(16-2-1-15(27-16)11-23-4-3-19-13-23)20-10-14-9-17(22-12-21-14)24-5-7-26-8-6-24/h1-4,9,12-13H,5-8,10-11H2,(H,20,25)
• InChIKey: KIFMFCFVYOQRSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}furan-2-carboxamide
• 别名: 5-(1H-imidazol-1-ylmethyl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.070983
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3272143
• LogD (pH = 7.4): 0.16201006
• Log P: 0.22392468
• 摩尔折射率: 99.3369 cm^3
• 极化性: 36.398197 Å^3
• 极化表面积: 98.31 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: -1.16
• LOG S: -2.21
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6