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

• ChemBase编号: 431219
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(OC)ccc(c1OC)CN1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C27H29N3O3/c1-17-8-7-11-22(28-17)25-24-20(19-9-5-6-10-21(19)29-24)14-15-30(25)16-18-12-13-23(31-2)27(33-4)26(18)32-3/h5-13,25,29H,14-16H2,1-4H3
• InChIKey: YAXJACQDNYYVSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.237566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.069522
• LogD (pH = 7.4): 4.1551437
• Log P: 4.1563525
• 摩尔折射率: 129.1468 cm^3
• 极化性: 51.243893 Å^3
• 极化表面积: 59.61 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: 5
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.57
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 3