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

• ChemBase编号: 637315
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)CCC)C)CCCN(C2)CC(C)C
• Canonical SMILES: CCCc1cc(NCc2nn3c(c2)CN(CCC3)CC(C)C)nc(n1)C
• InChI: InChI=1S/C20H32N6/c1-5-7-17-11-20(23-16(4)22-17)21-12-18-10-19-14-25(13-15(2)3)8-6-9-26(19)24-18/h10-11,15H,5-9,12-14H2,1-4H3,(H,21,22,23)
• InChIKey: MKZLZMHCTNPNIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.075272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0745442
• LogD (pH = 7.4): 1.9416951
• Log P: 3.1663578
• 摩尔折射率: 119.728 cm^3
• 极化性: 40.573483 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.52
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7