6-{1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 619051
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)oc(cc1)Cn1cncc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C19H21N5O3/c1-13-21-16(9-18(25)22-13)14-3-2-7-24(10-14)19(26)17-5-4-15(27-17)11-23-8-6-20-12-23/h4-6,8-9,12,14H,2-3,7,10-11H2,1H3,(H,21,22,25)
• InChIKey: WLSOVLFEMCHPDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.99721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7810399
• LogD (pH = 7.4): 1.3538519
• Log P: 1.4220685
• 摩尔折射率: 99.4791 cm^3
• 极化性: 36.91967 Å^3
• 极化表面积: 97.28 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: 6
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.46
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4