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

• ChemBase编号: 653475
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)CC)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCc1cc(NCc2nn3c(c2)CN(CCC3)C2CCCCC2)nc(n1)C
• InChI: InChI=1S/C21H32N6/c1-3-17-13-21(24-16(2)23-17)22-14-18-12-20-15-26(10-7-11-27(20)25-18)19-8-5-4-6-9-19/h12-13,19H,3-11,14-15H2,1-2H3,(H,22,23,24)
• InChIKey: ZKRIXQXMVNTDFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-ethyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-ethyl-2-methylpyrimidin-4-amine
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-6-ethyl-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): -0.755949
• LogD (pH = 7.4): 2.2838788
• Log P: 3.2187262
• 摩尔折射率: 122.397 cm^3
• 极化性: 41.685932 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 3.32
• LOG S: -3.71
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5