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

• ChemBase编号: 830603
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C(CC)CC)CC2)N(C)C
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1)CC
• InChI: InChI=1S/C20H27N5O/c1-5-14(6-2)20(26)25-12-9-16-17(13-25)22-18(23-19(16)24(3)4)15-7-10-21-11-8-15/h7-8,10-11,14H,5-6,9,12-13H2,1-4H3
• InChIKey: XBSPFRFAMXUWHC-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-ethylbutan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-ethylbutan-1-one
• 别名: 7-(2-ethylbutanoyl)-N,N-dimethyl-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 摩尔折射率: 114.7233 cm^3
• 极化性: 39.78526 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4274654
• LogD (pH = 7.4): 3.4548798
• Log P: 3.45524

Provided by Chembridge

• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.91