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

• ChemBase编号: 583564
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1nc(sc1)CCC)CC2)N(C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C16H21N5O2S/c1-4-5-13-17-12(9-24-13)15(23)21-7-6-10-11(8-21)18-16(20(2)3)19-14(10)22/h9H,4-8H2,1-3H3,(H,18,19,22)
• InChIKey: HZZZAROJBDCQCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90771276
• LogD (pH = 7.4): 0.92413265
• Log P: 0.93393064
• 摩尔折射率: 93.3796 cm^3
• 极化性: 34.42661 Å^3
• 极化表面积: 77.9 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: 1
• Log P: 0.25
• LOG S: -3.26
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4