1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]piperidin-4-amine

• ChemBase编号: 439177
• 分子式: C17H23N7S
• 平均质量: 357.47642
• 单一同位素质量: 357.17356477
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(NC(Cn2ncnc2)C)CC1
• Canonical SMILES: CC(Cn1cncn1)NC1CCN(CC1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C17H23N7S/c1-12(9-24-11-18-10-19-24)20-14-3-6-23(7-4-14)16-15-5-8-25-17(15)22-13(2)21-16/h5,8,10-12,14,20H,3-4,6-7,9H2,1-2H3
• InChIKey: XGPVHXYZZAKCSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]piperidin-4-amine
• IUPAC传统名: 1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]piperidin-4-amine
• 别名: 1-(2-methylthieno[2,3-d]pyrimidin-4-yl)-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 极化性: 37.935226 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4169027
• LogD (pH = 7.4): -0.3698792
• Log P: 2.0149755
• 摩尔折射率: 112.1232 cm^3

Provided by Chembridge

• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.61