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

• ChemBase编号: 542809
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: n1c(nc(c2c1CCC2)C)CCNC(=O)Nc1cnc(F)cc1
• Canonical SMILES: O=C(Nc1ccc(nc1)F)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C16H18FN5O/c1-10-12-3-2-4-13(12)22-15(20-10)7-8-18-16(23)21-11-5-6-14(17)19-9-11/h5-6,9H,2-4,7-8H2,1H3,(H2,18,21,23)
• InChIKey: MIWZNJXKNDCIRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoropyridin-3-yl)-3-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)urea
• IUPAC传统名: 1-(6-fluoropyridin-3-yl)-3-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)urea
• 别名: N-(6-fluoropyridin-3-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: 12.37197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1200798
• LogD (pH = 7.4): 2.1204102
• Log P: 2.120419
• 摩尔折射率: 86.1045 cm^3
• 极化性: 31.216171 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 2.28
• LOG S: -3.45
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4