3,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 680881
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(c2c(nc(n1)C)onc2C)NC(c1n(ccn1)C)c1ccccc1
• Canonical SMILES: Cc1nc(NC(c2nccn2C)c2ccccc2)c2c(n1)onc2C
• InChI: InChI=1S/C18H18N6O/c1-11-14-16(20-12(2)21-18(14)25-23-11)22-15(13-7-5-4-6-8-13)17-19-9-10-24(17)3/h4-10,15H,1-3H3,(H,20,21,22)
• InChIKey: INAIVRBQFGNGCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-[(1-methylimidazol-2-yl)(phenyl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.457341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2550838
• LogD (pH = 7.4): 2.7111955
• Log P: 2.7232833
• 摩尔折射率: 96.3168 cm^3
• 极化性: 35.65122 Å^3
• 极化表面积: 81.66 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -4.25
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4