2-[(oxolan-2-ylmethyl)amino]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 769285
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: [nH]1c(=O)c2c(nc1NCC1OCCC1)CNCC2
• Canonical SMILES: O=c1[nH]c(NCC2CCCO2)nc2c1CCNC2
• InChI: InChI=1S/C12H18N4O2/c17-11-9-3-4-13-7-10(9)15-12(16-11)14-6-8-2-1-5-18-8/h8,13H,1-7H2,(H2,14,15,16,17)
• InChIKey: PXZHSXDDAUULFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.107949
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3231716
• LogD (pH = 7.4): -1.606117
• Log P: -0.99803513
• 摩尔折射率: 67.5982 cm^3
• 极化性: 25.729877 Å^3
• 极化表面积: 74.75 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: 3
• Log P: -0.71
• LOG S: -1.73
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 3