3-(furan-2-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}propanamide

• ChemBase编号: 692921
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(N2CCCC2)cc(ncn1)CCNC(=O)CCc1occc1
• Canonical SMILES: O=C(CCc1ccco1)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C17H22N4O2/c22-17(6-5-15-4-3-11-23-15)18-8-7-14-12-16(20-13-19-14)21-9-1-2-10-21/h3-4,11-13H,1-2,5-10H2,(H,18,22)
• InChIKey: BFPHIDZNXCKCHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}propanamide
• IUPAC传统名: 3-(furan-2-yl)-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}propanamide
• 别名: 3-(2-furyl)-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.998244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5394367
• LogD (pH = 7.4): 1.603499
• Log P: 1.6043817
• 摩尔折射率: 88.9676 cm^3
• 极化性: 33.198544 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.23
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7