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

• ChemBase编号: 532940
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: s1c(nnc1NC(=O)NCCc1nc2c(c(n1)C)CCC2)c1occc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccco1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C17H18N6O2S/c1-10-11-4-2-5-12(11)20-14(19-10)7-8-18-16(24)21-17-23-22-15(26-17)13-6-3-9-25-13/h3,6,9H,2,4-5,7-8H2,1H3,(H2,18,21,23,24)
• InChIKey: ZQVBTDSLKBOERJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.260133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1281414
• LogD (pH = 7.4): 2.127905
• Log P: 2.1284873
• 摩尔折射率: 109.3273 cm^3
• 极化性: 36.565376 Å^3
• 极化表面积: 105.83 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: 2.33
• LOG S: -3.89
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 5