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

• ChemBase编号: 434974
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)CC)C)CCCN(C2)CC(C)C
• Canonical SMILES: CCc1cc(NCc2nn3c(c2)CN(CCC3)CC(C)C)nc(n1)C
• InChI: InChI=1S/C19H30N6/c1-5-16-10-19(22-15(4)21-16)20-11-17-9-18-13-24(12-14(2)3)7-6-8-25(18)23-17/h9-10,14H,5-8,11-13H2,1-4H3,(H,20,21,22)
• InChIKey: LOYQXLKBUPHYPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.081978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.527695
• LogD (pH = 7.4): 1.5130826
• Log P: 2.7461185
• 摩尔折射率: 115.127 cm^3
• 极化性: 38.731014 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.97
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6