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

• ChemBase编号: 629998
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(C(=O)NC2c3c(nc(N4CCC(CC4)O)nc3)CC(C2)(C)C)n(ncc1)C
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NC(=O)c1ccnn1C)(C)C
• InChI: InChI=1S/C20H28N6O2/c1-20(2)10-15(23-18(28)17-4-7-22-25(17)3)14-12-21-19(24-16(14)11-20)26-8-5-13(27)6-9-26/h4,7,12-13,15,27H,5-6,8-11H2,1-3H3,(H,23,28)
• InChIKey: OUDUESXMCFCCOS-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]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-2-methylpyrazole-3-carboxamide
• 别名: N-[2-(4-hydroxy-1-piperidinyl)-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.3195095
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7457632
• LogD (pH = 7.4): 0.75098366
• Log P: 0.75105065
• 摩尔折射率: 118.9715 cm^3
• 极化性: 40.055984 Å^3
• 极化表面积: 96.17 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: 6
• 质子供体: 2
• Log P: 1.08
• LOG S: -5.63
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 3