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

• ChemBase编号: 823518
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)C(N(CC)C)C)CC2)N(C)C
• Canonical SMILES: CCN(C(C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)C)C
• InChI: InChI=1S/C20H28N6O/c1-6-25(5)14(2)20(27)26-11-9-16-17(13-26)22-18(23-19(16)24(3)4)15-8-7-10-21-12-15/h7-8,10,12,14H,6,9,11,13H2,1-5H3
• InChIKey: JOLLKKDEZZUUBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-[ethyl(methyl)amino]propan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-[ethyl(methyl)amino]propan-1-one
• 别名: 7-{2-[ethyl(methyl)amino]propanoyl}-N,N-dimethyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.37717766
• LogD (pH = 7.4): 1.4280819
• Log P: 2.1937735
• 摩尔折射率: 118.9914 cm^3
• 极化性: 41.31332 Å^3
• 极化表面积: 65.46 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: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.31
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5