4-(5-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyrimidin-2-yl)morpholine

• ChemBase编号: 611468
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2cnc(nc2)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)c1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H24N6O3/c1-12(2)15-21-16(27-22-15)14-4-3-5-24(14)17(25)13-10-19-18(20-11-13)23-6-8-26-9-7-23/h10-12,14H,3-9H2,1-2H3
• InChIKey: DCYJYGOINIKCBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-{5-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyrimidin-2-yl}morpholine
• 别名: 4-(5-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-2-pyrimidinyl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7453213
• LogD (pH = 7.4): 1.7453696
• Log P: 1.7453701
• 摩尔折射率: 100.711 cm^3
• 极化性: 36.737846 Å^3
• 极化表面积: 97.48 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: 0
• Log P: -0.28
• LOG S: -2.99
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 4