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

• ChemBase编号: 548681
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1sc(cc1)C1OCCC1)CC2
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C16H18N4O3S/c17-16-18-10-8-20(6-5-9(10)14(21)19-16)15(22)13-4-3-12(24-13)11-2-1-7-23-11/h3-4,11H,1-2,5-8H2,(H3,17,18,19,21)
• InChIKey: AJQJBTZZPCZMJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-[5-(oxolan-2-yl)thiophene-2-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-[5-(oxolan-2-yl)thiophene-2-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.080904
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45646042
• LogD (pH = 7.4): 0.46009314
• Log P: 0.4681949
• 摩尔折射率: 90.2576 cm^3
• 极化性: 33.535603 Å^3
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.12
• 极化表面积: 101.31 Å^2
• 可自由旋转的化学键: 2