4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 670026
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(C(=O)N2CC(c3nc(on3)C)CCC2)nc(nc2c1CCCC2)N
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(=O)N1CCCC(C1)c1noc(n1)C
• InChI: InChI=1S/C17H22N6O2/c1-10-19-15(22-25-10)11-5-4-8-23(9-11)16(24)14-12-6-2-3-7-13(12)20-17(18)21-14/h11H,2-9H2,1H3,(H2,18,20,21)
• InChIKey: QSIZJKJJPZWLCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-{[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]carbonyl}-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 16.91507
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6852672
• LogD (pH = 7.4): 1.6856077
• Log P: 1.6856121
• 摩尔折射率: 94.2503 cm^3
• 极化性: 34.032204 Å^3
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.46
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 2