N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]but-3-enamide

• ChemBase编号: 841603
• 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)CC=C)CCC2)cn1)N(C)C
• Canonical SMILES: C=CCC(=O)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C14H20N4O/c1-4-6-13(19)16-11-7-5-8-12-10(11)9-15-14(17-12)18(2)3/h4,9,11H,1,5-8H2,2-3H3,(H,16,19)
• InChIKey: SJTISAIYAXGENT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]but-3-enamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]but-3-enamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-3-butenamide

理论计算性质

JChem

• Acid pKa: 15.124659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4778337
• LogD (pH = 7.4): 1.4849147
• Log P: 1.4850057
• 摩尔折射率: 76.0441 cm^3
• 极化性: 28.251734 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -3.38
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3