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

• ChemBase编号: 736381
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1c(N2Cc3n(nc(c3)CNC(=O)C3CCC3)CCC2)nccc1N(C)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)c1nccc(n1)N(C)C
• InChI: InChI=1S/C19H27N7O/c1-24(2)17-7-8-20-19(22-17)25-9-4-10-26-16(13-25)11-15(23-26)12-21-18(27)14-5-3-6-14/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3,(H,21,27)
• InChIKey: WCVZZPCTZRIHRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.650528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5907176
• LogD (pH = 7.4): 1.6315527
• Log P: 1.7502877
• 摩尔折射率: 117.5241 cm^3
• 极化性: 39.00072 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.06
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5