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

• ChemBase编号: 565497
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c12c(nc(nc1CN(C(=O)C(n1cccc1)CC)CC2)C)N(C)C
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc(nc2N(C)C)C)n1cccc1
• InChI: InChI=1S/C18H25N5O/c1-5-16(22-9-6-7-10-22)18(24)23-11-8-14-15(12-23)19-13(2)20-17(14)21(3)4/h6-7,9-10,16H,5,8,11-12H2,1-4H3
• InChIKey: ZKAPXYVYBNJSAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(1H-pyrrol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyrrol-1-yl)butan-1-one
• 别名: N,N,2-trimethyl-7-[2-(1H-pyrrol-1-yl)butanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.586595
• LogD (pH = 7.4): 2.777893
• Log P: 2.7809741
• 摩尔折射率: 95.8624 cm^3
• 极化性: 35.789165 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.38
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4