2,5-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 495172
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n12c(nc(cc1NC(c1n(ccn1)C)c1ccccc1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NC(c1nccn1C)c1ccccc1)C
• InChI: InChI=1S/C19H20N6/c1-13-11-17(25-16(21-13)12-14(2)23-25)22-18(15-7-5-4-6-8-15)19-20-9-10-24(19)3/h4-12,18,22H,1-3H3
• InChIKey: DITSVLPQIFFINQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-[(1-methylimidazol-2-yl)(phenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 19.145205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8646836
• LogD (pH = 7.4): 2.305203
• Log P: 2.3170571
• 摩尔折射率: 108.5527 cm^3
• 极化性: 36.644352 Å^3
• 极化表面积: 60.04 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.91
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 4