2-[(2-amino-6-{methyl[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 626847
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: n1c(cc(nc1N)NCCO)N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: OCCNc1cc(nc(n1)N)N(Cc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C16H21N7O/c1-10-3-4-11-12(7-10)20-14(19-11)9-23(2)15-8-13(18-5-6-24)21-16(17)22-15/h3-4,7-8,24H,5-6,9H2,1-2H3,(H,19,20)(H3,17,18,21,22)
• InChIKey: VEGVXAMWQKMASN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-amino-6-{methyl[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[(2-amino-6-{methyl[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}pyrimidin-4-yl)amino]ethanol
• 别名: 2-[(2-amino-6-{methyl[(5-methyl-1H-benzimidazol-2-yl)methyl]amino}pyrimidin-4-yl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 11.740725
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.040926103
• LogD (pH = 7.4): 1.4377077
• Log P: 1.5765496
• 摩尔折射率: 96.8017 cm^3
• 极化性: 35.603542 Å^3
• 极化表面积: 115.98 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: 4
• 质子供体: 4
• Log P: 2.32
• LOG S: -3.57
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 6