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

• ChemBase编号: 579844
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)N2CC(c3cc(nc(n3)C)N3CCCC3)CCC2)c(nc(o1)C)C
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)C(=O)c1oc(nc1C)C
• InChI: InChI=1S/C20H27N5O2/c1-13-19(27-15(3)21-13)20(26)25-10-6-7-16(12-25)17-11-18(23-14(2)22-17)24-8-4-5-9-24/h11,16H,4-10,12H2,1-3H3
• InChIKey: MGZCMNZCLJDRMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-[1-(dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-{1-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-3-piperidinyl}-2-methyl-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4565295
• LogD (pH = 7.4): 1.848408
• Log P: 1.8566341
• 摩尔折射率: 104.3544 cm^3
• 极化性: 38.53252 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: -0.23
• LOG S: -3.01
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3