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

• ChemBase编号: 783340
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c12c(ncnc1CCC2)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNc1ncnc2c1CCC2
• InChI: InChI=1S/C19H19N5O/c1-13-7-8-15(11-21-13)25-19-14(4-3-9-20-19)10-22-18-16-5-2-6-17(16)23-12-24-18/h3-4,7-9,11-12H,2,5-6,10H2,1H3,(H,22,23,24)
• InChIKey: CLVSGVMZWPXOEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: N-({2-[(6-methylpyridin-3-yl)oxy]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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0136352
• LogD (pH = 7.4): 2.5045676
• Log P: 2.5138159
• 摩尔折射率: 97.1316 cm^3
• 极化性: 36.0457 Å^3
• 极化表面积: 72.82 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.0
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 5