4-(2-methyl-6-{1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-3-yl}pyrimidin-4-yl)morpholine

• ChemBase编号: 363857
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1c(noc1C(C)C)N1CC(c2cc(nc(n2)C)N2CCOCC2)CCC1
• Canonical SMILES: Cc1nc(cc(n1)N1CCOCC1)C1CCCN(C1)c1noc(n1)C(C)C
• InChI: InChI=1S/C19H28N6O2/c1-13(2)18-22-19(23-27-18)25-6-4-5-15(12-25)16-11-17(21-14(3)20-16)24-7-9-26-10-8-24/h11,13,15H,4-10,12H2,1-3H3
• InChIKey: DSMHFWBUYOWFLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-6-{1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-3-yl}pyrimidin-4-yl)morpholine
• IUPAC传统名: 4-{6-[1-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]-2-methylpyrimidin-4-yl}morpholine
• 别名: 4-{6-[1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-3-piperidinyl]-2-methyl-4-pyrimidinyl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.7331269
• LogD (pH = 7.4): 3.616693
• Log P: 3.6560073
• 摩尔折射率: 106.0298 cm^3
• 极化性: 38.49774 Å^3
• 极化表面积: 80.41 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: 6
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.28
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 4