N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-6-methoxypyrimidin-4-amine

• ChemBase编号: 777613
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: C1(CC1)(Cn1cncc1)CNc1ncnc(c1)OC
• Canonical SMILES: COc1ncnc(c1)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C13H17N5O/c1-19-12-6-11(16-9-17-12)15-7-13(2-3-13)8-18-5-4-14-10-18/h4-6,9-10H,2-3,7-8H2,1H3,(H,15,16,17)
• InChIKey: QQGFIYQEDYNQKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-6-methoxypyrimidin-4-amine
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-6-methoxypyrimidin-4-amine
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.436268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40251708
• LogD (pH = 7.4): 0.95918417
• Log P: 1.0285933
• 摩尔折射率: 73.7693 cm^3
• 极化性: 27.020279 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.83
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6