N2,N2-dimethyl-6-({[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1,3,5-triazine-2,4-diamine

• ChemBase编号: 567478
• 分子式: C17H19N11
• 平均质量: 377.40646
• 单一同位素质量: 377.18248966
• SMILES: c12nc(nc(c1cnn2C)NCc1nc(nc(n1)N)N(C)C)c1ccncc1
• Canonical SMILES: Nc1nc(CNc2nc(nc3c2cnn3C)c2ccncc2)nc(n1)N(C)C
• InChI: InChI=1S/C17H19N11/c1-27(2)17-23-12(22-16(18)26-17)9-20-14-11-8-21-28(3)15(11)25-13(24-14)10-4-6-19-7-5-10/h4-8H,9H2,1-3H3,(H,20,24,25)(H2,18,22,23,26)
• InChIKey: JRRBGKAFGHLQSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-6-({[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1,3,5-triazine-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-6-({[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1,3,5-triazine-2,4-diamine
• 别名: N,N-dimethyl-6-({[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1,3,5-triazine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.564181
• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): 1.8326268
• LogD (pH = 7.4): 1.8396658
• Log P: 1.8397559
• 摩尔折射率: 131.2754 cm^3
• 极化性: 39.201515 Å^3
• 极化表面积: 136.45 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: 7
• 质子供体: 2
• Log P: -2.35
• LOG S: -1.25
• 极化表面积: 136.45 Å^2
• 可自由旋转的化学键: 5