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

• ChemBase编号: 844218
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: n1c(N2Cc3n(nc(c3)CNC(=O)N(C)C)CCC2)ncc(c1N(C)C)C
• Canonical SMILES: CN(C(=O)NCc1cc2n(n1)CCCN(C2)c1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C18H28N8O/c1-13-10-19-17(21-16(13)23(2)3)25-7-6-8-26-15(12-25)9-14(22-26)11-20-18(27)24(4)5/h9-10H,6-8,11-12H2,1-5H3,(H,20,27)
• InChIKey: WLIWOXXQABSESM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[4-(dimethylamino)-5-methylpyrimidin-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-(dimethylamino)-5-methylpyrimidin-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[4-(dimethylamino)-5-methylpyrimidin-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: 14.393435
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.111971386
• LogD (pH = 7.4): 1.0770074
• Log P: 1.1531507
• 摩尔折射率: 119.0352 cm^3
• 极化性: 38.958958 Å^3
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.11
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 4