N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 534725
• 分子式: C19H16F2N4O
• 平均质量: 354.3533464
• 单一同位素质量: 354.12921759
• SMILES: c12c(ncnc1CCC2)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: Fc1ccc(cc1F)Oc1ncccc1CNc1ncnc2c1CCC2
• InChI: InChI=1S/C19H16F2N4O/c20-15-7-6-13(9-16(15)21)26-19-12(3-2-8-22-19)10-23-18-14-4-1-5-17(14)24-11-25-18/h2-3,6-9,11H,1,4-5,10H2,(H,23,24,25)
• InChIKey: DEQBXPCRWGBCHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.2281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5222611
• LogD (pH = 7.4): 3.8783228
• Log P: 3.885522
• 摩尔折射率: 95.1298 cm^3
• 极化性: 34.556377 Å^3
• 极化表面积: 59.93 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: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.99
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5