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

• ChemBase编号: 423652
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1sc(cc1)C1OCCC1)CC2)N(C)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C18H22N4O3S/c1-21(2)18-19-12-10-22(8-7-11(12)16(23)20-18)17(24)15-6-5-14(26-15)13-4-3-9-25-13/h5-6,13H,3-4,7-10H2,1-2H3,(H,19,20,23)
• InChIKey: KBHUDOHLSKAHRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9834727
• LogD (pH = 7.4): 0.99801224
• Log P: 1.0077803
• 摩尔折射率: 100.3269 cm^3
• 极化性: 37.191067 Å^3
• 极化表面积: 74.24 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: 1
• Log P: 0.58
• LOG S: -2.42
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3