4-{1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-2-methyl-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 649030
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nc(nc(c1)C1CN(Cc2oc(nn2)C2CC2)CCC1)C)N1CCCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C20H28N6O/c1-14-21-17(11-18(22-14)26-9-2-3-10-26)16-5-4-8-25(12-16)13-19-23-24-20(27-19)15-6-7-15/h11,15-16H,2-10,12-13H2,1H3
• InChIKey: DBGAAQDZBUWOGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7686065
• LogD (pH = 7.4): 2.1475065
• Log P: 2.2633162
• 摩尔折射率: 106.4987 cm^3
• 极化性: 39.276985 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.96
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5