{1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 486389
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)c2cnc(nc2)NCC)CC1)O
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C17H24N6O2/c1-3-18-17-20-10-13(11-21-17)16(25)23-7-4-12(5-8-23)14(24)15-19-6-9-22(15)2/h6,9-12,14,24H,3-5,7-8H2,1-2H3,(H,18,20,21)
• InChIKey: FPZHAWIISCWGNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: {1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: (1-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-4-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.324278
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.613416
• LogD (pH = 7.4): -0.2584684
• Log P: -0.25043777
• 摩尔折射率: 96.5612 cm^3
• 极化性: 35.351357 Å^3
• 极化表面积: 96.17 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: 5
• 质子供体: 2
• Log P: -1.26
• LOG S: -1.95
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5