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

• ChemBase编号: 430661
• 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)C(CC)(C)C)CCC1)C)N1CCCC1
• Canonical SMILES: CCC(C(=O)N1CCCC(C1)c1cc(nc(n1)C)N1CCCC1)(C)C
• InChI: InChI=1S/C20H32N4O/c1-5-20(3,4)19(25)24-12-8-9-16(14-24)17-13-18(22-15(2)21-17)23-10-6-7-11-23/h13,16H,5-12,14H2,1-4H3
• InChIKey: BFCPMTXIQBTLKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 2,2-dimethyl-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}butan-1-one
• 别名: 4-[1-(2,2-dimethylbutanoyl)-3-piperidinyl]-2-methyl-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): 3.638621
• LogD (pH = 7.4): 4.0300694
• Log P: 4.03829
• 摩尔折射率: 102.3682 cm^3
• 极化性: 38.80981 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: 2.78
• LOG S: -4.09
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4