4-[({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]-1-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 695907
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12c(c(nc(n1)C)NCC1c3c(N(C(=O)C1)C)cccc3)c(no2)C
• Canonical SMILES: Cc1nc(NCC2CC(=O)N(c3c2cccc3)C)c2c(n1)onc2C
• InChI: InChI=1S/C18H19N5O2/c1-10-16-17(20-11(2)21-18(16)25-22-10)19-9-12-8-15(24)23(3)14-7-5-4-6-13(12)14/h4-7,12H,8-9H2,1-3H3,(H,19,20,21)
• InChIKey: PMYHZGFUFGEIQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]-1-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]-1-methyl-3,4-dihydroquinolin-2-one
• 别名: 4-{[(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)amino]methyl}-1-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 17.561148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7405596
• LogD (pH = 7.4): 1.7407323
• Log P: 1.7407345
• 摩尔折射率: 95.6086 cm^3
• 极化性: 35.33045 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.66
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3