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

• ChemBase编号: 436253
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)CSCCC)CC2)N(C)C
• Canonical SMILES: CCCSCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C19H25N5OS/c1-4-11-26-13-17(25)24-10-7-15-16(12-24)21-18(22-19(15)23(2)3)14-5-8-20-9-6-14/h5-6,8-9H,4,7,10-13H2,1-3H3
• InChIKey: ROVDEDAYXLCQEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(propylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(propylsulfanyl)ethanone
• 别名: N,N-dimethyl-7-[(propylthio)acetyl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6813455
• LogD (pH = 7.4): 2.7087586
• Log P: 2.7091186
• 摩尔折射率: 118.1219 cm^3
• 极化性: 41.006554 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.89
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6