N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}pyrimidine-4-carboxamide

• ChemBase编号: 509685
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(Cc2occc2)CC(CCNC(=O)c2ncncc2)CCC1
• Canonical SMILES: O=C(c1ccncn1)NCCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H22N4O2/c22-17(16-6-7-18-13-20-16)19-8-5-14-3-1-9-21(11-14)12-15-4-2-10-23-15/h2,4,6-7,10,13-14H,1,3,5,8-9,11-12H2,(H,19,22)
• InChIKey: HVDCIONZZRQHQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}pyrimidine-4-carboxamide
• IUPAC传统名: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}pyrimidine-4-carboxamide
• 别名: N-{2-[1-(2-furylmethyl)piperidin-3-yl]ethyl}pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8258648
• LogD (pH = 7.4): -0.13265587
• Log P: 1.2265974
• 摩尔折射率: 88.199 cm^3
• 极化性: 33.3769 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.57
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6