2-(6-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-methylpyrimidin-4-yl)ethan-1-amine

• ChemBase编号: 595549
• 分子式: C18H20ClN5
• 平均质量: 341.8379
• 单一同位素质量: 341.14072335
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(c1nc(nc(c1)CCN)C)C2
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C18H20ClN5/c1-11-21-12(5-7-20)9-17(22-11)24-8-6-16-14(10-24)13-3-2-4-15(19)18(13)23-16/h2-4,9,23H,5-8,10,20H2,1H3
• InChIKey: FNGCXBPEQXHBHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-methylpyrimidin-4-yl)ethan-1-amine
• IUPAC传统名: 2-(6-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-methylpyrimidin-4-yl)ethanamine
• 别名: 2-[6-(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.813691
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3549494
• LogD (pH = 7.4): 0.8418643
• Log P: 2.9810157
• 摩尔折射率: 98.5408 cm^3
• 极化性: 37.961807 Å^3
• 极化表面积: 70.83 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: 2
• Log P: 2.54
• LOG S: -2.85
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3