N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 751505
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n12c(cc(nc1ccn2)c1ccncc1)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(c1cc(nc2n1ncc2)c1ccncc1)C
• InChI: InChI=1S/C18H19N7O/c1-24(11-14-9-15(12-26-2)23-22-14)18-10-16(13-3-6-19-7-4-13)21-17-5-8-20-25(17)18/h3-10H,11-12H2,1-2H3,(H,22,23)
• InChIKey: NVGIDXCVYJEDHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-5-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 11.776616
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5623364
• LogD (pH = 7.4): 1.5714815
• Log P: 1.5716176
• 摩尔折射率: 109.2852 cm^3
• 极化性: 38.027527 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.68
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6