4,5-dimethyl-6-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 767982
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(N2CC(C(=O)c3n(ccn3)C)CCC2)c(c(nc1N1CCCC1)C)C
• Canonical SMILES: Cc1nc(nc(c1C)N1CCCC(C1)C(=O)c1nccn1C)N1CCCC1
• InChI: InChI=1S/C20H28N6O/c1-14-15(2)22-20(25-9-4-5-10-25)23-18(14)26-11-6-7-16(13-26)17(27)19-21-8-12-24(19)3/h8,12,16H,4-7,9-11,13H2,1-3H3
• InChIKey: RIGASGFGPYTVSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-(pyrrolidin-1-yl)pyrimidine
• 别名: {1-[5,6-dimethyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.565344
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3218384
• LogD (pH = 7.4): 2.6453428
• Log P: 3.0556638
• 摩尔折射率: 108.3864 cm^3
• 极化性: 39.542007 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 3.64
• LOG S: -5.0
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4