4-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 725508
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2CCC(c3cc(N4CCCC4)ncn3)CC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C20H26N4O3/c1-26-13-16-4-5-18(27-16)20(25)24-10-6-15(7-11-24)17-12-19(22-14-21-17)23-8-2-3-9-23/h4-5,12,14-15H,2-3,6-11,13H2,1H3
• InChIKey: KSLJKVNIZHWIMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-{1-[5-(methoxymethyl)-2-furoyl]-4-piperidinyl}-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6561286
• LogD (pH = 7.4): 1.7123563
• Log P: 1.7131236
• 摩尔折射率: 104.1004 cm^3
• 极化性: 38.492794 Å^3
• 极化表面积: 71.7 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: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.87
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5