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

• ChemBase编号: 431662
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1c(onc1C(C)C)C1N(Cc2cnc(nc2)N2CCCCC2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1cnc(nc1)N1CCCCC1)C
• InChI: InChI=1S/C19H28N6O/c1-14(2)17-22-18(26-23-17)16-7-6-10-25(16)13-15-11-20-19(21-12-15)24-8-4-3-5-9-24/h11-12,14,16H,3-10,13H2,1-2H3
• InChIKey: PPXQVOHRTLFAQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7830224
• LogD (pH = 7.4): 3.4929087
• Log P: 3.516409
• 摩尔折射率: 103.4494 cm^3
• 极化性: 38.31547 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: 2.14
• LOG S: -2.62
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5