N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]-2-methylfuran-3-carboxamide

• ChemBase编号: 365659
• 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)O)nc3)CC(C2)(C)C)c(occ1)C
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NC(=O)c1ccoc1C)(C)C
• InChI: InChI=1S/C21H28N4O3/c1-13-15(6-9-28-13)19(27)23-17-10-21(2,3)11-18-16(17)12-22-20(24-18)25-7-4-14(26)5-8-25/h6,9,12,14,17,26H,4-5,7-8,10-11H2,1-3H3,(H,23,27)
• InChIKey: BIKWVPDARXAPBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]-2-methylfuran-3-carboxamide
• IUPAC传统名: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-2-methylfuran-3-carboxamide
• 别名: N-[2-(4-hydroxy-1-piperidinyl)-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl]-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.424612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7377241
• LogD (pH = 7.4): 1.7429295
• Log P: 1.7429963
• 摩尔折射率: 107.8537 cm^3
• 极化性: 40.111168 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -5.61
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 3