1-({5-[3-(dimethylamino)-2,2-dimethylpropyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea

• ChemBase编号: 472314
• 分子式: C18H34N6O
• 平均质量: 350.50216
• 单一同位素质量: 350.27940974
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C)(C)C)C
• InChI: InChI=1S/C18H34N6O/c1-18(2,13-21(3)4)14-23-8-7-9-24-16(12-23)10-15(20-24)11-19-17(25)22(5)6/h10H,7-9,11-14H2,1-6H3,(H,19,25)
• InChIKey: AJYOFMXMCRFPDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[3-(dimethylamino)-2,2-dimethylpropyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• IUPAC传统名: 1-({5-[3-(dimethylamino)-2,2-dimethylpropyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[3-(dimethylamino)-2,2-dimethylpropyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.121565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2890587
• LogD (pH = 7.4): -2.0536716
• Log P: 0.34111148
• 摩尔折射率: 113.7869 cm^3
• 极化性: 39.341682 Å^3
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.26
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 6