N,N,4-trimethyl-5-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 418525
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)c2c(nc(nc2)N(C)C)C)CCC1
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)N1CCCC(C1)c1onc(n1)C(C)C)C
• InChI: InChI=1S/C18H26N6O2/c1-11(2)15-21-16(26-22-15)13-7-6-8-24(10-13)17(25)14-9-19-18(23(4)5)20-12(14)3/h9,11,13H,6-8,10H2,1-5H3
• InChIKey: YIOTZLBZUOBWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: 5-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-{[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]carbonyl}-N,N,4-trimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3677008
• LogD (pH = 7.4): 2.3686535
• Log P: 2.3686657
• 摩尔折射率: 101.085 cm^3
• 极化性: 36.645267 Å^3
• 极化表面积: 88.25 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: 1.26
• LOG S: -2.89
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 4