N,N-dimethyl-4-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 728922
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: c1(nc(c2c(n1)CCCC2)CC1OCCC1)N(C)C
• Canonical SMILES: CN(c1nc(CC2CCCO2)c2c(n1)CCCC2)C
• InChI: InChI=1S/C15H23N3O/c1-18(2)15-16-13-8-4-3-7-12(13)14(17-15)10-11-6-5-9-19-11/h11H,3-10H2,1-2H3
• InChIKey: GNEKWLFVMBPNIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: N,N-dimethyl-4-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: N,N-dimethyl-4-(tetrahydrofuran-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.805535
• LogD (pH = 7.4): 2.8223426
• Log P: 2.8225615
• 摩尔折射率: 77.1108 cm^3
• 极化性: 28.933601 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.58
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3