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

• ChemBase编号: 411815
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c12n(nc(c1)CNc1ncc(cn1)OC)CCCN(C2)CC(C)C
• Canonical SMILES: COc1cnc(nc1)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C17H26N6O/c1-13(2)11-22-5-4-6-23-15(12-22)7-14(21-23)8-18-17-19-9-16(24-3)10-20-17/h7,9-10,13H,4-6,8,11-12H2,1-3H3,(H,18,19,20)
• InChIKey: JMRGPJNUGYVZAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.58791
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5938482
• LogD (pH = 7.4): 0.160142
• Log P: 1.2715693
• 摩尔折射率: 107.3799 cm^3
• 极化性: 35.891224 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.65
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6