N-methyl-5-{[methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amino]methyl}pyrimidin-2-amine

• ChemBase编号: 759853
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c12c(cnn1cc(cn2)CN(Cc1cnc(nc1)NC)C)c1ccccc1
• Canonical SMILES: CNc1ncc(cn1)CN(Cc1cnc2n(c1)ncc2c1ccccc1)C
• InChI: InChI=1S/C20H21N7/c1-21-20-23-8-15(9-24-20)12-26(2)13-16-10-22-19-18(11-25-27(19)14-16)17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,21,23,24)
• InChIKey: YALYIFFSZKPBGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amino]methyl}pyrimidin-2-amine
• IUPAC传统名: N-methyl-5-{[methyl({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amino]methyl}pyrimidin-2-amine
• 别名: N-methyl-5-({methyl[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]amino}methyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.556246
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7719803
• LogD (pH = 7.4): 2.0726566
• Log P: 2.1941216
• 摩尔折射率: 118.8692 cm^3
• 极化性: 41.188477 Å^3
• 极化表面积: 71.24 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: 0.94
• LOG S: -1.61
• 极化表面积: 71.24 Å^2
• 可自由旋转的化学键: 6