1-(4-{[(dimethyl-1,2-oxazol-4-yl)methyl]amino}-2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-hydroxyethan-1-one

• ChemBase编号: 350531
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c(onc1C)C)CNc1c2c(nc(n1)CC)CCN(C(=O)CO)CC2
• Canonical SMILES: OCC(=O)N1CCc2c(CC1)c(NCc1c(C)noc1C)nc(n2)CC
• InChI: InChI=1S/C18H25N5O3/c1-4-16-20-15-6-8-23(17(25)10-24)7-5-13(15)18(21-16)19-9-14-11(2)22-26-12(14)3/h24H,4-10H2,1-3H3,(H,19,20,21)
• InChIKey: JBZAHRSAPNQYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(dimethyl-1,2-oxazol-4-yl)methyl]amino}-2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-hydroxyethan-1-one
• IUPAC传统名: 1-(4-{[(dimethyl-1,2-oxazol-4-yl)methyl]amino}-2-ethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-2-hydroxyethanone
• 别名: 2-(4-{[(3,5-dimethylisoxazol-4-yl)methyl]amino}-2-ethyl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4594189
• LogD (pH = 7.4): 0.75199944
• Log P: 0.7573683
• 摩尔折射率: 100.2796 cm^3
• 极化性: 36.433193 Å^3
• 极化表面积: 104.38 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: 6
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.48
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 5