7-[(4-ethylpiperazin-1-yl)sulfonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 495540
• 分子式: C13H21N5O3S
• 平均质量: 327.40254
• 单一同位素质量: 327.13651056
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]cn2)CC1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)S(=O)(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C13H21N5O3S/c1-2-16-5-7-17(8-6-16)22(20,21)18-4-3-11-12(9-18)14-10-15-13(11)19/h10H,2-9H2,1H3,(H,14,15,19)
• InChIKey: DQAGMGZTFLKNDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-ethylpiperazin-1-yl)sulfonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(4-ethylpiperazin-1-ylsulfonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(4-ethylpiperazin-1-yl)sulfonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.366035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2513063
• LogD (pH = 7.4): -1.973874
• Log P: -1.8546973
• 摩尔折射率: 83.8133 cm^3
• 极化性: 32.624817 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.89
• LOG S: -1.28
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 1