1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-amine

• ChemBase编号: 622799
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CCC(NCc2nc(on2)C)CC1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCC(CC1)NCc1noc(n1)C
• InChI: InChI=1S/C20H25N7O/c1-13-4-5-17(14(2)23-13)18-6-9-21-20(25-18)27-10-7-16(8-11-27)22-12-19-24-15(3)28-26-19/h4-6,9,16,22H,7-8,10-12H2,1-3H3
• InChIKey: QKQZYHGRQZICBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-amine
• 别名: 1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.16715461
• LogD (pH = 7.4): 1.7159357
• Log P: 1.8916621
• 摩尔折射率: 108.2237 cm^3
• 极化性: 41.56881 Å^3
• 极化表面积: 92.86 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: 7
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.79
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5