1-{2-[(6-cyclopropylpyrimidin-4-yl)amino]ethyl}imidazolidin-2-one

• ChemBase编号: 842706
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: C1(=O)N(CCNc2cc(C3CC3)ncn2)CCN1
• Canonical SMILES: O=C1NCCN1CCNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C12H17N5O/c18-12-14-4-6-17(12)5-3-13-11-7-10(9-1-2-9)15-8-16-11/h7-9H,1-6H2,(H,14,18)(H,13,15,16)
• InChIKey: WHXHPWWODDVGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(6-cyclopropylpyrimidin-4-yl)amino]ethyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-[(6-cyclopropylpyrimidin-4-yl)amino]ethyl}imidazolidin-2-one
• 别名: 1-{2-[(6-cyclopropylpyrimidin-4-yl)amino]ethyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.283396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38473865
• LogD (pH = 7.4): -0.015330459
• Log P: -0.007718046
• 摩尔折射率: 69.115 cm^3
• 极化性: 25.251945 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.35
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5