4,6-dimethyl-2-{[(5-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}furan-2-yl)methyl]sulfanyl}pyrimidine

• ChemBase编号: 852642
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: N1(C(=O)c2oc(cc2)CSc2nc(cc(n2)C)C)Cc2c([nH]nc2)CC1
• Canonical SMILES: Cc1nc(SCc2ccc(o2)C(=O)N2CCc3c(C2)cn[nH]3)nc(c1)C
• InChI: InChI=1S/C18H19N5O2S/c1-11-7-12(2)21-18(20-11)26-10-14-3-4-16(25-14)17(24)23-6-5-15-13(9-23)8-19-22-15/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,19,22)
• InChIKey: ICWIBOARHONOPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{[(5-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}furan-2-yl)methyl]sulfanyl}pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-{[(5-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}furan-2-yl)methyl]sulfanyl}pyrimidine
• 别名: 5-(5-{[(4,6-dimethyl-2-pyrimidinyl)thio]methyl}-2-furoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.975729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1182562
• LogD (pH = 7.4): 1.1222992
• Log P: 1.1223521
• 摩尔折射率: 102.1637 cm^3
• 极化性: 37.515537 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -5.88
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4