N-ethyl-5-[4-(quinazolin-4-yl)piperazine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 847994
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)c2cnc(nc2)NCC)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C19H21N7O/c1-2-20-19-21-11-14(12-22-19)18(27)26-9-7-25(8-10-26)17-15-5-3-4-6-16(15)23-13-24-17/h3-6,11-13H,2,7-10H2,1H3,(H,20,21,22)
• InChIKey: NFLPCDKDKOXFPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[4-(quinazolin-4-yl)piperazine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[4-(quinazolin-4-yl)piperazine-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[4-(4-quinazolinyl)-1-piperazinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.320165
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5740511
• LogD (pH = 7.4): 1.6397074
• Log P: 1.640614
• 摩尔折射率: 106.0871 cm^3
• 极化性: 39.284664 Å^3
• 极化表面积: 87.14 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: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.85
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4