4-methoxy-6-[3-(1-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine

• ChemBase编号: 637421
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c(n[nH]c1CCN(C2)c1cc(ncn1)OC)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)c1ncnc(c1)OC)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-3-15(14-7-5-4-6-8-14)20-16-12-25(10-9-17(16)23-24-20)18-11-19(26-2)22-13-21-18/h4-8,11,13,15H,3,9-10,12H2,1-2H3,(H,23,24)
• InChIKey: YYFFFFVLIZUDIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-[3-(1-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine
• IUPAC传统名: 4-methoxy-6-[3-(1-phenylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine
• 别名: 5-(6-methoxy-4-pyrimidinyl)-3-(1-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.506817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8377304
• LogD (pH = 7.4): 3.90126
• Log P: 3.9021332
• 摩尔折射率: 104.3275 cm^3
• 极化性: 38.343964 Å^3
• 极化表面积: 66.93 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: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -5.55
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5