N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 467432
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)NC2c3c(nc(N4CCC(CC4)CO)nc3)CCC2)c(oc(c1)C)C
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C21H28N4O3/c1-13-10-16(14(2)28-13)20(27)23-18-4-3-5-19-17(18)11-22-21(24-19)25-8-6-15(12-26)7-9-25/h10-11,15,18,26H,3-9,12H2,1-2H3,(H,23,27)
• InChIKey: ACQQUARWZNIZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2,5-dimethylfuran-3-carboxamide
• 别名: N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.582172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.80999
• LogD (pH = 7.4): 1.8160148
• Log P: 1.8160921
• 摩尔折射率: 108.7977 cm^3
• 极化性: 40.037212 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -5.79
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4