4-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,6-dimethylpyrimidine

• ChemBase编号: 540409
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nc(nc(c2)C)C)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C20H21N5O2/c1-12-9-18(22-13(2)21-12)20(26)25-8-7-17-16(11-25)19(24-23-17)14-5-4-6-15(10-14)27-3/h4-6,9-10H,7-8,11H2,1-3H3,(H,23,24)
• InChIKey: DUUGQLHWDGEYBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,6-dimethylpyrimidine
• IUPAC传统名: 4-[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,6-dimethylpyrimidine
• 别名: 5-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.022634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9784606
• LogD (pH = 7.4): 1.9786426
• Log P: 1.978645
• 摩尔折射率: 103.2629 cm^3
• 极化性: 39.56432 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.42
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 2