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

• ChemBase编号: 517032
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(nc2c(C(NC(=O)C(O)(C)C)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)C(O)(C)C
• InChI: InChI=1S/C18H28N4O3/c1-18(2,25)16(24)20-14-4-3-5-15-13(14)10-19-17(21-15)22-8-6-12(11-23)7-9-22/h10,12,14,23,25H,3-9,11H2,1-2H3,(H,20,24)
• InChIKey: YFRXYMYDWDWRNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.85679
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.6007287
• LogD (pH = 7.4): 0.6067529
• Log P: 0.60683167
• 摩尔折射率: 96.2238 cm^3
• 极化性: 36.406086 Å^3
• 极化表面积: 98.58 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: 3
• Log P: 0.36
• LOG S: -3.66
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4