N-[1-(furan-2-carbonyl)piperidin-3-yl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 839139
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(nc(cc(n1)C)NC1CN(C(=O)c2occc2)CCC1)c1cnccc1
• Canonical SMILES: Cc1cc(NC2CCCN(C2)C(=O)c2ccco2)nc(n1)c1cccnc1
• InChI: InChI=1S/C20H21N5O2/c1-14-11-18(24-19(22-14)15-5-2-8-21-12-15)23-16-6-3-9-25(13-16)20(26)17-7-4-10-27-17/h2,4-5,7-8,10-12,16H,3,6,9,13H2,1H3,(H,22,23,24)
• InChIKey: HWURDIDDJCDPBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N-[1-(2-furoyl)piperidin-3-yl]-6-methyl-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.109146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5656254
• LogD (pH = 7.4): 2.0705397
• Log P: 2.0829647
• 摩尔折射率: 113.6382 cm^3
• 极化性: 38.601795 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.79
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4