N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(pyridin-4-yl)acetamide

• ChemBase编号: 844759
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(nc2c(C(NC(=O)Cc3ccncc3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)N(C)C)Cc1ccncc1
• InChI: InChI=1S/C17H21N5O/c1-22(2)17-19-11-13-14(4-3-5-15(13)21-17)20-16(23)10-12-6-8-18-9-7-12/h6-9,11,14H,3-5,10H2,1-2H3,(H,20,23)
• InChIKey: ABYVADFKSCZKDS-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-(pyridin-4-yl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(pyridin-4-yl)acetamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-2-(4-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.819907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1400588
• LogD (pH = 7.4): 1.2587813
• Log P: 1.2605566
• 摩尔折射率: 89.3371 cm^3
• 极化性: 33.50412 Å^3
• 极化表面积: 71.01 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: 0.65
• LOG S: -3.97
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3