1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 645531
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(ncc(CN2CC(CN3CCCC3)(O)CCC2)cn1)c1occc1
• Canonical SMILES: OC1(CCCN(C1)Cc1cnc(nc1)c1ccco1)CN1CCCC1
• InChI: InChI=1S/C19H26N4O2/c24-19(14-22-7-1-2-8-22)6-4-9-23(15-19)13-16-11-20-18(21-12-16)17-5-3-10-25-17/h3,5,10-12,24H,1-2,4,6-9,13-15H2
• InChIKey: REYJEALZIRQEDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-{[2-(2-furyl)pyrimidin-5-yl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.040984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3223
• LogD (pH = 7.4): -1.2195303
• Log P: 1.3105756
• 摩尔折射率: 108.0202 cm^3
• 极化性: 38.16283 Å^3
• 极化表面积: 65.63 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: 1.33
• LOG S: -1.82
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5