4-[3-(morpholin-4-yl)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 373735
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(N2CC(C2)N2CCOCC2)nc(nc2c1CCCC2)N
• Canonical SMILES: Nc1nc(N2CC(C2)N2CCOCC2)c2c(n1)CCCC2
• InChI: InChI=1S/C15H23N5O/c16-15-17-13-4-2-1-3-12(13)14(18-15)20-9-11(10-20)19-5-7-21-8-6-19/h11H,1-10H2,(H2,16,17,18)
• InChIKey: WUFZDAIVUYGVOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.690096
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3972489
• LogD (pH = 7.4): 1.2591773
• Log P: 1.6166533
• 摩尔折射率: 83.964 cm^3
• 极化性: 30.95871 Å^3
• 极化表面积: 67.51 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.28
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 2