2-(dimethylamino)-7-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 608996
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)N(C)C)CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C)C
• InChI: InChI=1S/C16H22N6O2S/c1-5-17-16-18-9(2)12(25-16)14(24)22-7-6-10-11(8-22)19-15(21(3)4)20-13(10)23/h5-8H2,1-4H3,(H,17,18)(H,19,20,23)
• InChIKey: MOQZRUBCYIMYBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-[2-(ethylamino)-4-methyl-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-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-{[2-(ethylamino)-4-methyl-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: 9.006252
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.031790398
• LogD (pH = 7.4): 0.047766346
• Log P: 0.05755676
• 摩尔折射率: 98.8743 cm^3
• 极化性: 35.582916 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.85
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4