{3-ethyl-1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl}methanol

• ChemBase编号: 477100
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(CO)(CCC1)CC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC(C1)(CC)CO
• InChI: InChI=1S/C15H24N4O2/c1-3-15(11-20)6-5-7-19(10-15)13(21)12-8-17-14(16-4-2)18-9-12/h8-9,20H,3-7,10-11H2,1-2H3,(H,16,17,18)
• InChIKey: WZEDTQPECKXBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-ethyl-1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-ethyl-1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl}methanol
• 别名: (3-ethyl-1-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.87741
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61314994
• LogD (pH = 7.4): 0.6132362
• Log P: 0.6132373
• 摩尔折射率: 83.8699 cm^3
• 极化性: 30.844433 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.5
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5