2-{2-[(2-butyl-1H-imidazol-4-yl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine

• ChemBase编号: 411878
• 分子式: C25H29N5
• 平均质量: 399.53126
• 单一同位素质量: 399.24229595
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C25H29N5/c1-3-4-12-23-26-15-18(28-23)16-30-14-13-20-19-9-5-6-10-21(19)29-24(20)25(30)22-11-7-8-17(2)27-22/h5-11,15,25,29H,3-4,12-14,16H2,1-2H3,(H,26,28)
• InChIKey: KENJRCHSIPZBIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2-butyl-1H-imidazol-4-yl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine
• IUPAC传统名: 2-{2-[(2-butyl-1H-imidazol-4-yl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine
• 别名: 2-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 13.28572
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.230647
• LogD (pH = 7.4): 4.233367
• Log P: 4.305106
• 摩尔折射率: 120.4594 cm^3
• 极化性: 47.83129 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.26
• LOG S: -6.12
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4