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

• ChemBase编号: 776307
• 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)C(C)(C)C)CCC1)C)N1CCCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)C(=O)C(C)(C)C
• InChI: InChI=1S/C19H30N4O/c1-14-20-16(12-17(21-14)22-9-5-6-10-22)15-8-7-11-23(13-15)18(24)19(2,3)4/h12,15H,5-11,13H2,1-4H3
• InChIKey: KDJLRBGXEHCMJB-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}propan-1-one
• IUPAC传统名: 2,2-dimethyl-1-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• 别名: 4-[1-(2,2-dimethylpropanoyl)-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): 3.2182572
• LogD (pH = 7.4): 3.6098285
• Log P: 3.6180508
• 摩尔折射率: 97.7672 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.53
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3