N-{1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-4-yl}acetamide

• ChemBase编号: 516266
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n1c(c2c(nc1N(C)C)CCCC2)N1CCC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(CC1)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C17H27N5O/c1-12(23)18-13-8-10-22(11-9-13)16-14-6-4-5-7-15(14)19-17(20-16)21(2)3/h13H,4-11H2,1-3H3,(H,18,23)
• InChIKey: KXHXCWOQRXHCRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-4-yl}acetamide
• IUPAC传统名: N-{1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-4-yl}acetamide
• 别名: N-{1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.579256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37262672
• LogD (pH = 7.4): 1.6783855
• Log P: 1.8952613
• 摩尔折射率: 93.723 cm^3
• 极化性: 34.35672 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.11
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3