6-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 678321
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1(c(=O)c2c(nc1)cn(n2)C)C(c1ncccc1C)C1CC1
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)C(c1ncccc1C)C1CC1
• InChI: InChI=1S/C16H17N5O/c1-10-4-3-7-17-13(10)15(11-5-6-11)21-9-18-12-8-20(2)19-14(12)16(21)22/h3-4,7-9,11,15H,5-6H2,1-2H3
• InChIKey: OEPVHGWQWGCQKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 6-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• 别名: 6-[cyclopropyl(3-methyl-2-pyridinyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8480664
• LogD (pH = 7.4): 1.8562504
• Log P: 1.8563558
• 摩尔折射率: 94.9895 cm^3
• 极化性: 30.676138 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.1
• LOG S: -1.28
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3