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

• ChemBase编号: 776131
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c12n(nc(c1)CNc1c(c(ncn1)C)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNc1ncnc(c1C)C)C
• InChI: InChI=1S/C18H28N6/c1-13(2)10-23-6-5-7-24-17(11-23)8-16(22-24)9-19-18-14(3)15(4)20-12-21-18/h8,12-13H,5-7,9-11H2,1-4H3,(H,19,20,21)
• InChIKey: GVSHOTXYWIWDSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrimidin-4-amine
• 别名: N-[(5-isobutyl-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): -1.3909549
• LogD (pH = 7.4): 0.86565936
• Log P: 1.9897037
• 摩尔折射率: 110.9169 cm^3
• 极化性: 36.889748 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: 2.32
• LOG S: -2.57
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5