N-{[5-(2-methylpropyl)-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: 405610
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c12n(nc(c1)CNc1c3c(ncn1)CCC3)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNc1ncnc2c1CCC2)C
• InChI: InChI=1S/C19H28N6/c1-14(2)11-24-7-4-8-25-16(12-24)9-15(23-25)10-20-19-17-5-3-6-18(17)21-13-22-19/h9,13-14H,3-8,10-12H2,1-2H3,(H,20,21,22)
• InChIKey: OTWYDNCCMOKVKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-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-(2-methylpropyl)-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-isobutyl-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): -0.9943021
• LogD (pH = 7.4): 1.1080922
• Log P: 2.2265136
• 摩尔折射率: 113.7416 cm^3
• 极化性: 38.001293 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: 2.52
• LOG S: -2.83
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5