N4-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidine-2,4-diamine

• ChemBase编号: 391042
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12n(nc(c1)CNc1nc(ncc1)N)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ccnc(n1)N)C1CCC1
• InChI: InChI=1S/C17H23N7O/c18-17-19-6-5-15(21-17)20-10-13-9-14-11-23(7-2-8-24(14)22-13)16(25)12-3-1-4-12/h5-6,9,12H,1-4,7-8,10-11H2,(H3,18,19,20,21)
• InChIKey: JGSCMCYOVQJDLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidine-2,4-diamine
• 别名: N~4~-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.820515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.93331873
• LogD (pH = 7.4): 0.124855936
• Log P: 0.40172815
• 摩尔折射率: 108.4578 cm^3
• 极化性: 35.408833 Å^3
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.16
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4