N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 591198
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c1(c2sccc2ncn1)N1CCC(NCc2c(n(nc2)C)C)CC1
• Canonical SMILES: Cn1ncc(c1C)CNC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C17H22N6S/c1-12-13(10-21-22(12)2)9-18-14-3-6-23(7-4-14)17-16-15(5-8-24-16)19-11-20-17/h5,8,10-11,14,18H,3-4,6-7,9H2,1-2H3
• InChIKey: SABMNPSTFPAUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1173327
• LogD (pH = 7.4): 0.19079918
• Log P: 2.0097647
• 摩尔折射率: 109.2546 cm^3
• 极化性: 37.619347 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.71
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4