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

• ChemBase编号: 652491
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12c(ncnc1CCC2)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNc1ncnc2c1CCC2
• InChI: InChI=1S/C20H20N4O2/c1-25-17-9-2-3-10-18(17)26-20-14(6-5-11-21-20)12-22-19-15-7-4-8-16(15)23-13-24-19/h2-3,5-6,9-11,13H,4,7-8,12H2,1H3,(H,22,23,24)
• InChIKey: CIMAIHWZMAOAKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.228098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0791943
• LogD (pH = 7.4): 3.435248
• Log P: 3.4424467
• 摩尔折射率: 101.1602 cm^3
• 极化性: 37.697468 Å^3
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.52
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 6