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

• ChemBase编号: 562528
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c12n(nc(c1)CNc1c(c(ncn1)C)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: Cc1ncnc(c1C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H30N6/c1-15-16(2)22-14-23-20(15)21-12-17-11-19-13-25(9-6-10-26(19)24-17)18-7-4-3-5-8-18/h11,14,18H,3-10,12-13H2,1-2H3,(H,21,22,23)
• InChIKey: HWGUAVFUMOJVOF-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)-5,6-dimethylpyrimidin-4-amine
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5,6-dimethylpyrimidin-4-amine
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5,6-dimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.38659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55799913
• LogD (pH = 7.4): 1.7184538
• Log P: 2.544671
• 摩尔折射率: 118.1869 cm^3
• 极化性: 39.844566 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.31
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4