N-(1H-imidazol-2-ylmethyl)-N-methyl-6-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 548961
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: c1(cc(ncn1)N(Cc1ncc[nH]1)C)N1CCOCC1
• Canonical SMILES: CN(c1ncnc(c1)N1CCOCC1)Cc1ncc[nH]1
• InChI: InChI=1S/C13H18N6O/c1-18(9-11-14-2-3-15-11)12-8-13(17-10-16-12)19-4-6-20-7-5-19/h2-3,8,10H,4-7,9H2,1H3,(H,14,15)
• InChIKey: YCTFYLCXSKKSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-6-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-6-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-6-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.608435
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9469598
• LogD (pH = 7.4): 0.7893422
• Log P: 0.9154073
• 摩尔折射率: 78.1754 cm^3
• 极化性: 28.25805 Å^3
• 极化表面积: 70.17 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.84
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 4