3-(4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)pyridine

• ChemBase编号: 368059
• 分子式: C23H22N6
• 平均质量: 382.46098
• 单一同位素质量: 382.19059473
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: c1ccc(cn1)c1nc2CNCCc2c(n1)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H22N6/c1-2-6-19-16(5-1)17-8-11-29(14-21(17)26-19)23-18-7-10-25-13-20(18)27-22(28-23)15-4-3-9-24-12-15/h1-6,9,12,25-26H,7-8,10-11,13-14H2
• InChIKey: GVZNLHLLBJRYQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)pyridine
• IUPAC传统名: 3-(4-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)pyridine
• 别名: 2-(2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.433647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9102078
• LogD (pH = 7.4): 2.6735516
• Log P: 3.4606519
• 摩尔折射率: 125.6402 cm^3
• 极化性: 44.859455 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.58
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 2