2-(4-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}quinazolin-2-yl)ethan-1-amine

• ChemBase编号: 668472
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(c1nc(nc3c1cccc3)CCN)C2
• Canonical SMILES: NCCc1nc(N2CCc3c(C2)c2cc(C)ccc2[nH]3)c2c(n1)cccc2
• InChI: InChI=1S/C22H23N5/c1-14-6-7-19-16(12-14)17-13-27(11-9-20(17)24-19)22-15-4-2-3-5-18(15)25-21(26-22)8-10-23/h2-7,12,24H,8-11,13,23H2,1H3
• InChIKey: ZBAFRDXYWFHTQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}quinazolin-2-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{8-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}quinazolin-2-yl)ethanamine
• 别名: 2-[4-(8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)quinazolin-2-yl]ethanamine

理论计算性质

JChem

• Acid pKa: 16.166145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9581392
• LogD (pH = 7.4): 2.1048663
• Log P: 4.1038895
• 摩尔折射率: 110.2639 cm^3
• 极化性: 43.70112 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: 3.81
• LOG S: -5.16
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3