N,N-dimethyl-5-(1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-1H-imidazol-2-yl)pyrimidin-2-amine

• ChemBase编号: 636820
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c1(n(c2ccc(Cc3nnc([nH]3)C)cc2)ccn1)c1cnc(nc1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)c1nccn1c1ccc(cc1)Cc1nnc([nH]1)C)C
• InChI: InChI=1S/C19H20N8/c1-13-23-17(25-24-13)10-14-4-6-16(7-5-14)27-9-8-20-18(27)15-11-21-19(22-12-15)26(2)3/h4-9,11-12H,10H2,1-3H3,(H,23,24,25)
• InChIKey: FPLPHMACHBXMDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-1H-imidazol-2-yl)pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-(1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}imidazol-2-yl)pyrimidin-2-amine
• 别名: N,N-dimethyl-5-(1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-1H-imidazol-2-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 11.252325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3519764
• LogD (pH = 7.4): 1.620767
• Log P: 1.6260477
• 摩尔折射率: 126.9212 cm^3
• 极化性: 39.769196 Å^3
• 极化表面积: 88.41 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: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5