1-(4,6-dimethylpyrimidin-2-yl)-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}piperidin-4-amine

• ChemBase编号: 467981
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c1(N2CCC(NC(c3n(cnn3)CCOC)C)CC2)nc(cc(n1)C)C
• Canonical SMILES: COCCn1cnnc1C(NC1CCN(CC1)c1nc(C)cc(n1)C)C
• InChI: InChI=1S/C18H29N7O/c1-13-11-14(2)21-18(20-13)24-7-5-16(6-8-24)22-15(3)17-23-19-12-25(17)9-10-26-4/h11-12,15-16,22H,5-10H2,1-4H3
• InChIKey: QDIVSEBDLMVSGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylpyrimidin-2-yl)-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}piperidin-4-amine
• IUPAC传统名: 1-(4,6-dimethylpyrimidin-2-yl)-N-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}piperidin-4-amine
• 别名: 1-(4,6-dimethylpyrimidin-2-yl)-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1993484
• LogD (pH = 7.4): -0.3670519
• Log P: 0.20724656
• 摩尔折射率: 103.981 cm^3
• 极化性: 38.571564 Å^3
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.09
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 7