N-{2-[cyclopentyl(methyl)amino]ethyl}-N,4-dimethylquinazolin-2-amine

• ChemBase编号: 434831
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1(nc(c2c(n1)cccc2)C)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CN(C1CCCC1)CCN(c1nc(C)c2c(n1)cccc2)C
• InChI: InChI=1S/C18H26N4/c1-14-16-10-6-7-11-17(16)20-18(19-14)22(3)13-12-21(2)15-8-4-5-9-15/h6-7,10-11,15H,4-5,8-9,12-13H2,1-3H3
• InChIKey: ZBKCHIRKBFIGDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N,4-dimethylquinazolin-2-amine
• IUPAC传统名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N,4-dimethylquinazolin-2-amine
• 别名: N-cyclopentyl-N,N'-dimethyl-N'-(4-methylquinazolin-2-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31383312
• LogD (pH = 7.4): 1.5591757
• Log P: 3.716609
• 摩尔折射率: 92.1989 cm^3
• 极化性: 36.377453 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.72
• LOG S: -3.54
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5