4-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl}-2-methyl-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 557559
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(nc(nc(c1)C1CN(C(=O)C2(COC)CCC2)CCC1)C)N1CCCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C21H32N4O2/c1-16-22-18(13-19(23-16)24-10-3-4-11-24)17-7-5-12-25(14-17)20(26)21(15-27-2)8-6-9-21/h13,17H,3-12,14-15H2,1-2H3
• InChIKey: FKXAUTGUNRUWSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl}-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-{1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidin-3-yl}-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-(1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-3-piperidinyl)-2-methyl-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): 2.48075
• LogD (pH = 7.4): 2.8718796
• Log P: 2.8800964
• 摩尔折射率: 107.0919 cm^3
• 极化性: 40.62294 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.28
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5