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

• ChemBase编号: 596119
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(nc2c(C(NC(=O)CN3CCCCC3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)N(C)C)CN1CCCCC1
• InChI: InChI=1S/C17H27N5O/c1-21(2)17-18-11-13-14(7-6-8-15(13)20-17)19-16(23)12-22-9-4-3-5-10-22/h11,14H,3-10,12H2,1-2H3,(H,19,23)
• InChIKey: SSSNRTXNCIAZRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.830704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56861943
• LogD (pH = 7.4): 1.0549927
• Log P: 1.3857539
• 摩尔折射率: 92.3431 cm^3
• 极化性: 34.81625 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.32
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3