4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-6-(2-methylpropyl)pyrimidin-2-amine

• ChemBase编号: 726457
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(nc(on1)c1nc(nc(c1)CC(C)C)N)c1c2c(cnc1C)CNCC2
• Canonical SMILES: CC(Cc1nc(N)nc(c1)c1onc(n1)c1c(C)ncc2c1CCNC2)C
• InChI: InChI=1S/C19H23N7O/c1-10(2)6-13-7-15(24-19(20)23-13)18-25-17(26-27-18)16-11(3)22-9-12-8-21-5-4-14(12)16/h7,9-10,21H,4-6,8H2,1-3H3,(H2,20,23,24)
• InChIKey: LARDFTPXMIRGTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-6-(2-methylpropyl)pyrimidin-2-amine
• IUPAC传统名: 4-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-6-(2-methylpropyl)pyrimidin-2-amine
• 别名: 4-isobutyl-6-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.132547
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.5452754
• LogD (pH = 7.4): 1.0153304
• Log P: 2.5608912
• 摩尔折射率: 125.4857 cm^3
• 极化性: 39.761898 Å^3
• 极化表面积: 115.64 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: 7
• 质子供体: 2
• Log P: 3.28
• LOG S: -3.66
• 极化表面积: 115.64 Å^2
• 可自由旋转的化学键: 4