6-(2-hydroxyethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 574952
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12c(cnn1cc(cn2)CCO)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H22N6O2/c1-12-16(15-2-4-20-7-14(15)8-21-12)9-23-19(27)17-10-24-25-11-13(3-5-26)6-22-18(17)25/h6,8,10-11,20,26H,2-5,7,9H2,1H3,(H,23,27)
• InChIKey: JCECEBCZLPHEAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-hydroxyethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-(2-hydroxyethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-(2-hydroxyethyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.483104
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.5438378
• LogD (pH = 7.4): -2.011592
• Log P: -0.5149914
• 摩尔折射率: 112.9244 cm^3
• 极化性: 38.01633 Å^3
• 极化表面积: 104.44 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: 6
• 质子供体: 3
• Log P: -0.52
• LOG S: -1.44
• 极化表面积: 104.44 Å^2
• 可自由旋转的化学键: 5