1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 702741
• 分子式: C16H27N5OS
• 平均质量: 337.48348
• 单一同位素质量: 337.19363151
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)CSC(C)C)CC2)N(C)C
• Canonical SMILES: CC(SCC(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C)C
• InChI: InChI=1S/C16H27N5OS/c1-11(2)23-10-14(22)21-8-7-12-13(9-21)17-16(20(5)6)18-15(12)19(3)4/h11H,7-10H2,1-6H3
• InChIKey: RBXDZOROWRVLAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(isopropylsulfanyl)ethanone
• 别名: 7-[(isopropylthio)acetyl]-N,N,N',N'-tetramethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4612375
• LogD (pH = 7.4): 1.9941422
• Log P: 2.0081198
• 摩尔折射率: 99.1863 cm^3
• 极化性: 36.458916 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.18
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5