2-(dimethylamino)-7-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 324412
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C16H18N6O2S/c1-9-12(22-6-7-25-16(22)17-9)14(24)21-5-4-10-11(8-21)18-15(20(2)3)19-13(10)23/h6-7H,4-5,8H2,1-3H3,(H,18,19,23)
• InChIKey: LYDUEQSFQPXHEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.532855
• LogD (pH = 7.4): -0.51728755
• Log P: -0.5075055
• 摩尔折射率: 106.798 cm^3
• 极化性: 34.642212 Å^3
• 极化表面积: 82.31 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: 1
• Log P: 1.51
• LOG S: -3.1
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 2