5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[2-methyl-2-(morpholin-4-yl)propyl]pyridin-2-amine

• ChemBase编号: 354253
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(noc1c1cnc(NCC(N2CCOCC2)(C)C)cc1)C1CC1
• Canonical SMILES: CC(N1CCOCC1)(CNc1ccc(cn1)c1onc(n1)C1CC1)C
• InChI: InChI=1S/C18H25N5O2/c1-18(2,23-7-9-24-10-8-23)12-20-15-6-5-14(11-19-15)17-21-16(22-25-17)13-3-4-13/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,19,20)
• InChIKey: CMWDESQVOXPHKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[2-methyl-2-(morpholin-4-yl)propyl]pyridin-2-amine
• IUPAC传统名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[2-methyl-2-(morpholin-4-yl)propyl]pyridin-2-amine
• 别名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[2-methyl-2-(4-morpholinyl)propyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.036348
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8591292
• LogD (pH = 7.4): 2.172153
• Log P: 2.295108
• 摩尔折射率: 108.3003 cm^3
• 极化性: 36.90364 Å^3
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.36
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 6