2-cyclopropyl-5-[(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-4-methylpyrimidine

• ChemBase编号: 363542
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(nc(no1)CCOC)[C@H]1N(C(=O)c2c(nc(nc2)C2CC2)C)CCC1
• Canonical SMILES: COCCc1noc(n1)[C@@H]1CCCN1C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C18H23N5O3/c1-11-13(10-19-16(20-11)12-5-6-12)18(24)23-8-3-4-14(23)17-21-15(22-26-17)7-9-25-2/h10,12,14H,3-9H2,1-2H3/t14-/m0/s1
• InChIKey: YAQOLODHICYAEI-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-4-methylpyrimidine
• IUPAC传统名: 2-cyclopropyl-5-[(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-4-methylpyrimidine
• 别名: 2-cyclopropyl-5-({(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}carbonyl)-4-methylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4600059
• LogD (pH = 7.4): 1.4600987
• Log P: 1.4600998
• 摩尔折射率: 95.8284 cm^3
• 极化性: 35.429745 Å^3
• 极化表面积: 94.24 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: 7
• 质子供体: 0
• Log P: -0.9
• LOG S: -2.35
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 6