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

• ChemBase编号: 784397
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(nc(cc(n1)C)NC)N1Cc2n(nc(c2)CNC(=O)C2CCC2)CCC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C19H27N7O/c1-13-9-17(20-2)23-19(22-13)25-7-4-8-26-16(12-25)10-15(24-26)11-21-18(27)14-5-3-6-14/h9-10,14H,3-8,11-12H2,1-2H3,(H,21,27)(H,20,22,23)
• InChIKey: WYAMPYDJIKMECD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[4-methyl-6-(methylamino)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-methyl-6-(methylamino)pyrimidin-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[4-methyl-6-(methylamino)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: 13.604337
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5162858
• LogD (pH = 7.4): 0.7585419
• Log P: 1.2463921
• 摩尔折射率: 117.8808 cm^3
• 极化性: 38.92499 Å^3
• 极化表面积: 87.97 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: 2
• Log P: 1.79
• LOG S: -3.42
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5