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

• ChemBase编号: 721866
• 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)CC(C)C)CCC1)C)N1CCCC1
• Canonical SMILES: CC(CC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1)C
• InChI: InChI=1S/C19H30N4O/c1-14(2)11-19(24)23-10-6-7-16(13-23)17-12-18(21-15(3)20-17)22-8-4-5-9-22/h12,14,16H,4-11,13H2,1-3H3
• InChIKey: BPCZQGLZUYVSOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• 别名: 2-methyl-4-[1-(3-methylbutanoyl)-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): 2.820013
• LogD (pH = 7.4): 3.2114248
• Log P: 3.2196453
• 摩尔折射率: 97.8413 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.69
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4