1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase编号: 433913
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)C(n1c(ncc1)C(C)C)C)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C21H26N4O2/c1-13(2)20-22-8-10-25(20)14(3)21(26)24-9-7-19-17(12-24)16-11-15(27-4)5-6-18(16)23-19/h5-6,8,10-11,13-14,23H,7,9,12H2,1-4H3
• InChIKey: VDLCQHFYIUGVGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one
• 别名: 2-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-8-methoxy-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.84287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5782617
• LogD (pH = 7.4): 2.3963377
• Log P: 2.5289478
• 摩尔折射率: 105.2055 cm^3
• 极化性: 41.426895 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.03
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4