methyl 5-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 713139
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(nn2c(c1)CN(c1nc(N3CCC(CC3)O)ccn1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)c1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C18H24N6O3/c1-27-17(26)15-11-13-12-23(7-2-8-24(13)21-15)18-19-6-3-16(20-18)22-9-4-14(25)5-10-22/h3,6,11,14,25H,2,4-5,7-10,12H2,1H3
• InChIKey: XXLOOXRFSUKAPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.123618476
• LogD (pH = 7.4): 0.90119416
• Log P: 1.0072227
• 摩尔折射率: 113.5065 cm^3
• 极化性: 37.381493 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.81
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4