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

• ChemBase编号: 457136
• 分子式: C22H34N6
• 平均质量: 382.54556
• 单一同位素质量: 382.28449512
• SMILES: c12n(nc(c1)CNc1nc(nc(c1CC)C)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: CCc1c(NCc2cc3n(n2)CCCN(C3)C2CCCCC2)nc(nc1C)C
• InChI: InChI=1S/C22H34N6/c1-4-21-16(2)24-17(3)25-22(21)23-14-18-13-20-15-27(11-8-12-28(20)26-18)19-9-6-5-7-10-19/h13,19H,4-12,14-15H2,1-3H3,(H,23,24,25)
• InChIKey: WMPOVEJWUCWHTC-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)-5-ethyl-2,6-dimethylpyrimidin-4-amine
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-ethyl-2,6-dimethylpyrimidin-4-amine
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-ethyl-2,6-dimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.545568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40008983
• LogD (pH = 7.4): 2.577361
• Log P: 3.4898024
• 摩尔折射率: 127.4123 cm^3
• 极化性: 43.45129 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: 3.78
• LOG S: -4.21
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5