2-methoxy-N-({5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

• ChemBase编号: 794722
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(nc(cc(n1)C)NC)N1Cc2n(nc(c2)CNC(=O)COC)CCC1
• Canonical SMILES: COCC(=O)NCc1cc2n(n1)CCCN(C2)c1nc(C)cc(n1)NC
• InChI: InChI=1S/C17H25N7O2/c1-12-7-15(18-2)21-17(20-12)23-5-4-6-24-14(10-23)8-13(22-24)9-19-16(25)11-26-3/h7-8H,4-6,9-11H2,1-3H3,(H,19,25)(H,18,20,21)
• InChIKey: RTSZOOVXNWZNNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-methoxy-N-({5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-methoxy-N-({5-[4-methyl-6-(methylamino)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.605493
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9147723
• LogD (pH = 7.4): -0.6399482
• Log P: -0.15209435
• 摩尔折射率: 112.334 cm^3
• 极化性: 36.696087 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.43
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 6