N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 843440
• 分子式: C18H18FN5
• 平均质量: 323.3674232
• 单一同位素质量: 323.15462382
• SMILES: c1(c2c(ncn1)CCC2)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(c1ncnc2c1CCC2)C
• InChI: InChI=1S/C18H18FN5/c1-23(18-16-3-2-4-17(16)20-12-21-18)10-13-9-22-24(11-13)15-7-5-14(19)6-8-15/h5-9,11-12H,2-4,10H2,1H3
• InChIKey: JSZMHUXHRKPHJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2696471
• LogD (pH = 7.4): 3.580918
• Log P: 3.5868318
• 摩尔折射率: 93.1125 cm^3
• 极化性: 34.3168 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.58
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4