7-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 364926
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C19H23N7O/c1-14-16(13-21-17-5-7-23-26(14)17)19(27)22-12-15-4-3-6-20-18(15)25-10-8-24(2)9-11-25/h3-7,13H,8-12H2,1-2H3,(H,22,27)
• InChIKey: PLHJBTRVMRFBIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 7-methyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6373825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0122224
• LogD (pH = 7.4): 0.6741186
• Log P: 0.98327196
• 摩尔折射率: 116.1463 cm^3
• 极化性: 38.67729 Å^3
• 极化表面积: 78.66 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: 0.58
• LOG S: -2.36
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 4