2-(2-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}ethyl)-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 627534
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c12c(c(=O)[nH]c(n1)CCNC(Cn1nc(cc1C)C)C)c(c(s2)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H25N5OS/c1-10-8-12(3)23(22-10)9-11(2)19-7-6-15-20-17(24)16-13(4)14(5)25-18(16)21-15/h8,11,19H,6-7,9H2,1-5H3,(H,20,21,24)
• InChIKey: FNCDIZVNBHNKKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}ethyl)-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 2-(2-{[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino}ethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 2-(2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}ethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.192085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.57822716
• LogD (pH = 7.4): 0.49065942
• Log P: 1.9998727
• 摩尔折射率: 113.7392 cm^3
• 极化性: 37.778965 Å^3
• 极化表面积: 71.31 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: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.75
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6