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

• ChemBase编号: 710218
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: c12n(nc(c1)CNc1c3c(ncn1)CCC3)CCCN(C2)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCCn2c(C1)cc(n2)CNc1ncnc2c1CCC2
• InChI: InChI=1S/C21H30N6/c1-2-6-17(7-3-1)26-10-5-11-27-18(14-26)12-16(25-27)13-22-21-19-8-4-9-20(19)23-15-24-21/h12,15,17H,1-11,13-14H2,(H,22,23,24)
• InChIKey: ZBOLDKONLXUANW-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)-5H,6H,7H-cyclopenta[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)-5H,6H,7H-cyclopenta[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]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.204151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16134638
• LogD (pH = 7.4): 1.9608866
• Log P: 2.7814808
• 摩尔折射率: 121.0116 cm^3
• 极化性: 40.956017 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: 3.17
• LOG S: -3.57
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4