2-amino-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: 754606
• 分子式: C14H14N6O2S
• 平均质量: 330.36496
• 单一同位素质量: 330.08989472
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1Cc2c(c(=O)[nH]c(n2)N)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C14H14N6O2S/c1-7-10(20-4-5-23-14(20)16-7)12(22)19-3-2-8-9(6-19)17-13(15)18-11(8)21/h4-5H,2-3,6H2,1H3,(H3,15,17,18,21)
• InChIKey: IUDVGISTZBWTRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-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-amino-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-amino-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: 9.080906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0599248
• LogD (pH = 7.4): -1.0552073
• Log P: -1.0470909
• 摩尔折射率: 96.7287 cm^3
• 极化性: 30.994038 Å^3
• 极化表面积: 105.09 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: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.81
• 极化表面积: 109.38 Å^2
• 可自由旋转的化学键: 1