1-[3-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-3-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)urea

• ChemBase编号: 752645
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)NCCc2nc3c(c(n2)C)CCC3)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nnn(n1)C)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C19H22N8O/c1-12-15-7-4-8-16(15)23-17(21-12)9-10-20-19(28)22-14-6-3-5-13(11-14)18-24-26-27(2)25-18/h3,5-6,11H,4,7-10H2,1-2H3,(H2,20,22,28)
• InChIKey: KIUUHDORWAOJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-3-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)urea
• IUPAC传统名: 1-[3-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]-3-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)urea
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-N'-[3-(2-methyl-2H-tetrazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.23844
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0243435
• LogD (pH = 7.4): 3.0246775
• Log P: 3.0246823
• 摩尔折射率: 129.6085 cm^3
• 极化性: 39.504284 Å^3
• 极化表面积: 110.51 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: 6
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.89
• 极化表面积: 110.51 Å^2
• 可自由旋转的化学键: 5