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

• ChemBase编号: 657533
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c12c(ncn(c1=O)CC1CN(CC1)CCCOC)cn(n2)C
• Canonical SMILES: COCCCN1CCC(C1)Cn1cnc2c(c1=O)nn(c2)C
• InChI: InChI=1S/C15H23N5O2/c1-18-10-13-14(17-18)15(21)20(11-16-13)9-12-4-6-19(8-12)5-3-7-22-2/h10-12H,3-9H2,1-2H3
• InChIKey: CWIRXWXRIZWRFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 6-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• 别名: 6-{[1-(3-methoxypropyl)-3-pyrrolidinyl]methyl}-2-methyl-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): -3.4555593
• LogD (pH = 7.4): -2.0084033
• Log P: -0.14049259
• 摩尔折射率: 97.8057 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.9
• LOG S: -1.97
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 6