N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]cyclopropanecarboxamide

• ChemBase编号: 615169
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(nc2c(C(NC(=O)C3CC3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(C1CC1)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C14H20N4O/c1-18(2)14-15-8-10-11(4-3-5-12(10)17-14)16-13(19)9-6-7-9/h8-9,11H,3-7H2,1-2H3,(H,16,19)
• InChIKey: XKMOMMVBUOBXNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.056408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4165133
• LogD (pH = 7.4): 1.4235944
• Log P: 1.4236854
• 摩尔折射率: 74.1713 cm^3
• 极化性: 27.772223 Å^3
• 极化表面积: 58.12 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: 0.73
• LOG S: -3.33
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2