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

• ChemBase编号: 572404
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(c1nc(ccn1)NCC)C2
• Canonical SMILES: CCNc1ccnc(n1)N1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C17H26N8O/c1-4-18-15-6-7-19-16(21-15)24-8-5-9-25-14(12-24)10-13(22-25)11-20-17(26)23(2)3/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H,20,26)(H,18,19,21)
• InChIKey: OHLSPOIBDDZDRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[4-(ethylamino)pyrimidin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• IUPAC传统名: 1-({5-[4-(ethylamino)pyrimidin-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[4-(ethylamino)pyrimidin-2-yl]-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: 14.373286
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8292471
• LogD (pH = 7.4): 0.22643311
• Log P: 0.36127156
• 摩尔折射率: 114.5078 cm^3
• 极化性: 37.19947 Å^3
• 极化表面积: 91.21 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: 2
• Log P: 1.43
• LOG S: -3.04
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 5