2-(furan-2-yl)-5-{[3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidine

• ChemBase编号: 480130
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)c1occc1)Cc1sccc1
• Canonical SMILES: c1csc(c1)Cc1n[nH]c2c1CN(CC2)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C20H19N5OS/c1-4-19(26-7-1)20-21-10-14(11-22-20)12-25-6-5-17-16(13-25)18(24-23-17)9-15-3-2-8-27-15/h1-4,7-8,10-11H,5-6,9,12-13H2,(H,23,24)
• InChIKey: YPNYHFYIMUKPJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-{[3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-{[3-(thiophen-2-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyrimidine
• 别名: 5-{[2-(2-furyl)-5-pyrimidinyl]methyl}-3-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.477382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.059667
• LogD (pH = 7.4): 2.6957607
• Log P: 3.0428336
• 摩尔折射率: 116.8678 cm^3
• 极化性: 40.18044 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.4
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5