N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase编号: 395691
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c12n(nc(c1)CNc1c3c(ncn1)[nH]cc3)CCCN(C2)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCCn2c(C1)cc(n2)CNc1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H27N7/c1-2-5-16(6-3-1)26-9-4-10-27-17(13-26)11-15(25-27)12-22-20-18-7-8-21-19(18)23-14-24-20/h7-8,11,14,16H,1-6,9-10,12-13H2,(H2,21,22,23,24)
• InChIKey: GGDGJXBJPIOGFH-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)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.589044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.774275
• LogD (pH = 7.4): 1.3258297
• Log P: 2.3661034
• 摩尔折射率: 119.5933 cm^3
• 极化性: 40.86223 Å^3
• 极化表面积: 74.66 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: 2
• Log P: 2.61
• LOG S: -3.09
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 4