2-cyclopentyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 723400
• 分子式: C12H17N3O
• 平均质量: 219.28288
• 单一同位素质量: 219.13716218
• SMILES: [nH]1c(=O)c2c(nc1C1CCCC1)CNCC2
• Canonical SMILES: O=c1[nH]c(nc2c1CCNC2)C1CCCC1
• InChI: InChI=1S/C12H17N3O/c16-12-9-5-6-13-7-10(9)14-11(15-12)8-3-1-2-4-8/h8,13H,1-7H2,(H,14,15,16)
• InChIKey: YUUZDFQNENHPRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-cyclopentyl-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-cyclopentyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.216142
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.074226
• LogD (pH = 7.4): -0.3581773
• Log P: 0.29534802
• 摩尔折射率: 62.3713 cm^3
• 极化性: 23.868008 Å^3
• 极化表面积: 53.49 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: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.29
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1