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

• ChemBase编号: 836085
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cnc(nc1)C(C)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C21H30N6O/c1-15(2)20-22-10-16(11-23-20)13-26-7-4-8-27-19(14-26)9-18(25-27)12-24-21(28)17-5-3-6-17/h9-11,15,17H,3-8,12-14H2,1-2H3,(H,24,28)
• InChIKey: IHGKGAICWRTDTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.39
• LOG S: -2.97
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 120.7759 cm^3
• 极化性: 41.835884 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.869812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.033059373
• LogD (pH = 7.4): 1.5414785
• Log P: 1.8200779