{1-[2-(ethylamino)pyrimidine-5-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

• ChemBase编号: 685865
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: C(=O)(N1C(C=CC1)CO)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CC=CC1CO
• InChI: InChI=1S/C12H16N4O2/c1-2-13-12-14-6-9(7-15-12)11(18)16-5-3-4-10(16)8-17/h3-4,6-7,10,17H,2,5,8H2,1H3,(H,13,14,15)
• InChIKey: FKTGZAZVJSAVMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(ethylamino)pyrimidine-5-carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol
• IUPAC传统名: {1-[2-(ethylamino)pyrimidine-5-carbonyl]-2,5-dihydropyrrol-2-yl}methanol
• 别名: (1-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-2,5-dihydro-1H-pyrrol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.861325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4186304
• LogD (pH = 7.4): -0.41854534
• Log P: -0.41854423
• 摩尔折射率: 70.7946 cm^3
• 极化性: 25.097702 Å^3
• 极化表面积: 78.35 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: 2
• Log P: -1.75
• LOG S: -0.83
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4