2-butoxy-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 480324
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(nc(nc(c1)C1CN(C(=O)COCCCC)CCC1)C)N1CCCC1
• Canonical SMILES: CCCCOCC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C20H32N4O2/c1-3-4-12-26-15-20(25)24-11-7-8-17(14-24)18-13-19(22-16(2)21-18)23-9-5-6-10-23/h13,17H,3-12,14-15H2,1-2H3
• InChIKey: IUCJPMLMLZVUMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butoxy-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-butoxy-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-[1-(butoxyacetyl)-3-piperidinyl]-2-methyl-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 19.81787
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4768891
• LogD (pH = 7.4): 2.8679519
• Log P: 2.8761678
• 摩尔折射率: 104.3918 cm^3
• 极化性: 39.508457 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.46
• LOG S: -3.93
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7