1-{2-[({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one

• ChemBase编号: 774787
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c12n(nc(c1)CNc1c3c(onc3C)ncn1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C16H19N7O2/c1-10-14-15(18-9-19-16(14)25-21-10)17-7-12-6-13-8-22(11(2)24)4-3-5-23(13)20-12/h6,9H,3-5,7-8H2,1-2H3,(H,17,18,19)
• InChIKey: VVCZAOPCSBOMDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one
• IUPAC传统名: 1-{2-[({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethanone
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.240299
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7947528
• LogD (pH = 7.4): -0.7902984
• Log P: -0.7902413
• 摩尔折射率: 104.125 cm^3
• 极化性: 34.11954 Å^3
• 极化表面积: 101.97 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: 6
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.46
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 3