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

• ChemBase编号: 457439
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(nc(nc(c1)C1CN(C(=O)CCCC)CCC1)C)N1CCCC1
• Canonical SMILES: CCCCC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C19H30N4O/c1-3-4-9-19(24)23-12-7-8-16(14-23)17-13-18(21-15(2)20-17)22-10-5-6-11-22/h13,16H,3-12,14H2,1-2H3
• InChIKey: MYCDNOLZGPFPPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9325778
• LogD (pH = 7.4): 3.3237364
• Log P: 3.3319535
• 摩尔折射率: 97.8937 cm^3
• 极化性: 36.968483 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.84
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5