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

• ChemBase编号: 584126
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(c1nc(ccn1)NC)C2
• Canonical SMILES: CNc1ccnc(n1)N1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C18H25N7O/c1-19-16-6-7-20-18(22-16)24-8-3-9-25-15(12-24)10-14(23-25)11-21-17(26)13-4-2-5-13/h6-7,10,13H,2-5,8-9,11-12H2,1H3,(H,21,26)(H,19,20,22)
• InChIKey: KHYUBYLSTWTZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[4-(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-(methylamino)pyrimidin-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[4-(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: 13.653664
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.08672663
• LogD (pH = 7.4): 0.9735824
• Log P: 1.115022
• 摩尔折射率: 113.2893 cm^3
• 极化性: 37.165325 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: 1.33
• LOG S: -2.93
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5