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

• ChemBase编号: 559653
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c12n(nc(c1)CNc1ncccn1)CCCN(C2)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCCn2c(C1)cc(n2)CNc1ncccn1
• InChI: InChI=1S/C18H26N6/c1-2-6-16(7-3-1)23-10-5-11-24-17(14-23)12-15(22-24)13-21-18-19-8-4-9-20-18/h4,8-9,12,16H,1-3,5-7,10-11,13-14H2,(H,19,20,21)
• InChIKey: MGMDXFCEVNITKU-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)pyrimidin-2-amine
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidin-2-amine
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.940187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60565454
• LogD (pH = 7.4): 1.1705741
• Log P: 1.9842079
• 摩尔折射率: 108.1867 cm^3
• 极化性: 36.319637 Å^3
• 极化表面积: 58.87 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.25
• 极化表面积: 58.87 Å^2