1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 659039
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(ncc(CN2CCC(Cn3cncc3)(CC2)O)cn1)c1occc1
• Canonical SMILES: OC1(CCN(CC1)Cc1cnc(nc1)c1ccco1)Cn1cncc1
• InChI: InChI=1S/C18H21N5O2/c24-18(13-23-8-5-19-14-23)3-6-22(7-4-18)12-15-10-20-17(21-11-15)16-2-1-9-25-16/h1-2,5,8-11,14,24H,3-4,6-7,12-13H2
• InChIKey: KMOSGYLATLAVHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-{[2-(2-furyl)pyrimidin-5-yl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4148455
• LogD (pH = 7.4): -0.25044048
• Log P: 0.3766715
• 摩尔折射率: 104.6214 cm^3
• 极化性: 36.33163 Å^3
• 极化表面积: 80.21 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: 6
• 质子供体: 1
• Log P: -0.34
• LOG S: -1.69
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 5