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

• ChemBase编号: 671096
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c12n(nc(c1)CNc1c(C(C)C)cncn1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ncncc1C(C)C)C1CCC1
• InChI: InChI=1S/C20H28N6O/c1-14(2)18-11-21-13-23-19(18)22-10-16-9-17-12-25(7-4-8-26(17)24-16)20(27)15-5-3-6-15/h9,11,13-15H,3-8,10,12H2,1-2H3,(H,21,22,23)
• InChIKey: JUGLCRZBEZFNAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.95399
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6506771
• LogD (pH = 7.4): 1.7946646
• Log P: 1.7968773
• 摩尔折射率: 118.0022 cm^3
• 极化性: 39.69245 Å^3
• 极化表面积: 75.94 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: 1.78
• LOG S: -3.41
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5