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

• ChemBase编号: 698273
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nc2c(C(NC(=O)c3c(cco3)C)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NC(=O)c1occc1C)(C)C
• InChI: InChI=1S/C21H28N4O3/c1-13-6-9-28-18(13)19(27)23-16-10-21(2,3)11-17-15(16)12-22-20(24-17)25-7-4-14(26)5-8-25/h6,9,12,14,16,26H,4-5,7-8,10-11H2,1-3H3,(H,23,27)
• InChIKey: YYKUKTPYXMBXTJ-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]-3-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-3-methylfuran-2-carboxamide
• 别名: N-[2-(4-hydroxy-1-piperidinyl)-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl]-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.495792
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9715854
• LogD (pH = 7.4): 1.9767907
• Log P: 1.9768575
• 摩尔折射率: 107.6227 cm^3
• 极化性: 40.112003 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: -5.7
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 3