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

• ChemBase编号: 594473
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(C(=O)N2CCC(Cc3nc(on3)C)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C17H24N6O2/c1-11-14(10-18-17(19-11)22(3)4)16(24)23-7-5-13(6-8-23)9-15-20-12(2)25-21-15/h10,13H,5-9H2,1-4H3
• InChIKey: XEPZKSAKUYCRFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2276375
• LogD (pH = 7.4): 1.2285911
• Log P: 1.2286032
• 摩尔折射率: 96.6127 cm^3
• 极化性: 34.740147 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: 0.6
• LOG S: -2.22
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 4