methyl 5-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 432926
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(nn2c(c1)CN(C(=O)c1nc(nc(c1)CC(C)C)N)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2n(n1)CCCN(C2)C(=O)c1cc(CC(C)C)nc(n1)N
• InChI: InChI=1S/C18H24N6O3/c1-11(2)7-12-8-14(21-18(19)20-12)16(25)23-5-4-6-24-13(10-23)9-15(22-24)17(26)27-3/h8-9,11H,4-7,10H2,1-3H3,(H2,19,20,21)
• InChIKey: NMVSQZJGWOMSLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[2-amino-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(2-amino-6-isobutylpyrimidin-4-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 16.143084
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2964618
• LogD (pH = 7.4): 1.2970213
• Log P: 1.2970284
• 摩尔折射率: 112.1797 cm^3
• 极化性: 37.357655 Å^3
• 极化表面积: 116.23 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: 1
• Log P: 1.37
• LOG S: -3.08
• 极化表面积: 116.23 Å^2
• 可自由旋转的化学键: 5