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

• ChemBase编号: 847951
• 分子式: C22H18N6
• 平均质量: 366.41852
• 单一同位素质量: 366.15929461
• SMILES: c1(n2c(nc(c1)c1ccncc1)ccn2)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: n1ccc(cc1)c1nc2ccnn2c(c1)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H18N6/c1-2-4-18-16(3-1)17-8-12-27(14-20(17)25-18)22-13-19(15-5-9-23-10-6-15)26-21-7-11-24-28(21)22/h1-7,9-11,13,25H,8,12,14H2
• InChIKey: MPGJHIZTCBOLGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.433886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4395993
• LogD (pH = 7.4): 3.4487176
• Log P: 3.4488354
• 摩尔折射率: 118.949 cm^3
• 极化性: 43.155483 Å^3
• 极化表面积: 62.11 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.27
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 2