6-(2-aminoethyl)-N,2-dimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 717151
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1c(noc1CN(c1nc(nc(c1)CCN)C)C)c1ccncc1
• Canonical SMILES: NCCc1cc(nc(n1)C)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C16H19N7O/c1-11-19-13(3-6-17)9-14(20-11)23(2)10-15-21-16(22-24-15)12-4-7-18-8-5-12/h4-5,7-9H,3,6,10,17H2,1-2H3
• InChIKey: XXNVUUKXNVCRGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-N,2-dimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-N,2-dimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidin-4-amine
• 别名: 6-(2-aminoethyl)-N,2-dimethyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6310624
• LogD (pH = 7.4): -0.43443692
• Log P: 1.7046995
• 摩尔折射率: 102.5493 cm^3
• 极化性: 34.346954 Å^3
• 极化表面积: 106.85 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: 1
• Log P: 0.6
• LOG S: -1.08
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 6