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

• ChemBase编号: 321420
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(nc(nc2c1CCCC2)N)N1CCC(c2nc(on2)C)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)c2noc(n2)C)c2c(n1)CCCC2
• InChI: InChI=1S/C16H22N6O/c1-10-18-14(21-23-10)11-6-8-22(9-7-11)15-12-4-2-3-5-13(12)19-16(17)20-15/h11H,2-9H2,1H3,(H2,17,19,20)
• InChIKey: KHMAWSBCQQPHDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.694384
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0638916
• LogD (pH = 7.4): 2.3652556
• Log P: 2.7324922
• 摩尔折射率: 90.6466 cm^3
• 极化性: 32.20509 Å^3
• 极化表面积: 93.96 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -4.31
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 2