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

• ChemBase编号: 372132
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(nc(nc(c1)C1CN(C(=O)CCC(C)C)CCC1)C)N1CCCC1
• Canonical SMILES: CC(CCC(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1)C
• InChI: InChI=1S/C20H32N4O/c1-15(2)8-9-20(25)24-12-6-7-17(14-24)18-13-19(22-16(3)21-18)23-10-4-5-11-23/h13,15,17H,4-12,14H2,1-3H3
• InChIKey: PHVOHPNTIAVDKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2403867
• LogD (pH = 7.4): 3.6316657
• Log P: 3.6398845
• 摩尔折射率: 102.4423 cm^3
• 极化性: 38.80981 Å^3
• 极化表面积: 49.33 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.24
• 极化表面积: 49.33 Å^2