6-({[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}methyl)pyrimidin-4-ol

• ChemBase编号: 659695
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: n1c(c2c(nc(cc2)C)C)ccnc1NCc1cc(ncn1)O
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCc1ncnc(c1)O
• InChI: InChI=1S/C16H16N6O/c1-10-3-4-13(11(2)21-10)14-5-6-17-16(22-14)18-8-12-7-15(23)20-9-19-12/h3-7,9H,8H2,1-2H3,(H,17,18,22)(H,19,20,23)
• InChIKey: IDMVQEUKPGAAKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}methyl)pyrimidin-4-ol
• IUPAC传统名: 6-({[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}methyl)pyrimidin-4-ol
• 别名: 6-({[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}methyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.680575
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9628606
• LogD (pH = 7.4): 1.4413173
• Log P: 1.4527701
• 摩尔折射率: 87.7015 cm^3
• 极化性: 33.507397 Å^3
• 极化表面积: 96.71 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: 6
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.79
• 极化表面积: 96.71 Å^2
• 可自由旋转的化学键: 4