2-methyl-6-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 530920
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c12c(ncn(c1=O)CCCOC1CCN(CC1)C)cn(n2)C
• Canonical SMILES: CN1CCC(CC1)OCCCn1cnc2c(c1=O)nn(c2)C
• InChI: InChI=1S/C15H23N5O2/c1-18-7-4-12(5-8-18)22-9-3-6-20-11-16-13-10-19(2)17-14(13)15(20)21/h10-12H,3-9H2,1-2H3
• InChIKey: HEKMESAROMWXFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-{3-[(1-methyl-4-piperidinyl)oxy]propyl}-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3967292
• LogD (pH = 7.4): -1.8012186
• Log P: -0.1980814
• 摩尔折射率: 97.6875 cm^3
• 极化性: 31.663935 Å^3
• 极化表面积: 62.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.74
• LOG S: -2.1
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5