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

• ChemBase编号: 686474
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nc2c(C(NC(=O)c3ncccc3)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NC(=O)c1ccccn1)(C)C
• InChI: InChI=1S/C21H27N5O2/c1-21(2)11-17(24-19(28)16-5-3-4-8-22-16)15-13-23-20(25-18(15)12-21)26-9-6-14(27)7-10-26/h3-5,8,13-14,17,27H,6-7,9-12H2,1-2H3,(H,24,28)
• InChIKey: JYPPFECYADTSMG-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]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]pyridine-2-carboxamide
• 别名: N-[2-(4-hydroxy-1-piperidinyl)-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.266966
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5660783
• LogD (pH = 7.4): 1.5712999
• Log P: 1.5713674
• 摩尔折射率: 107.6617 cm^3
• 极化性: 40.563713 Å^3
• 极化表面积: 91.24 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: 2.0
• LOG S: -5.66
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3