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

• ChemBase编号: 745459
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(nc2c(C(NC(=O)CN3CCCCCC3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)N(C)C)CN1CCCCCC1
• InChI: InChI=1S/C18H29N5O/c1-22(2)18-19-12-14-15(8-7-9-16(14)21-18)20-17(24)13-23-10-5-3-4-6-11-23/h12,15H,3-11,13H2,1-2H3,(H,20,24)
• InChIKey: NQKPUIQYGMVRDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.881819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57026535
• LogD (pH = 7.4): 1.1882331
• Log P: 1.8303225
• 摩尔折射率: 96.9441 cm^3
• 极化性: 36.65614 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: 2.52
• LOG S: -3.18
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3