methyl({[1-(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl})amine

• ChemBase编号: 621269
• 分子式: C16H21N7S
• 平均质量: 343.44984
• 单一同位素质量: 343.15791471
• SMILES: c12c(N3CCC(n4nnc(c4)CNC)CC3)ncnc2c(cs1)C
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)c1ncnc2c1scc2C
• InChI: InChI=1S/C16H21N7S/c1-11-9-24-15-14(11)18-10-19-16(15)22-5-3-13(4-6-22)23-8-12(7-17-2)20-21-23/h8-10,13,17H,3-7H2,1-2H3
• InChIKey: OXVJJYKRNBEPOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl})amine
• IUPAC传统名: methyl({[1-(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,3-triazol-4-yl]methyl})amine
• 别名: N-methyl-1-{1-[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.44959086
• LogD (pH = 7.4): 1.2898428
• Log P: 2.0242207
• 摩尔折射率: 106.9809 cm^3
• 极化性: 36.742695 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.74
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4