N-[3-(dimethylamino)propyl]-N-methyl-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 485382
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c12c(ncnc1CN(C(=O)c1cnccc1)CC2)N(CCCN(C)C)C
• Canonical SMILES: CN(CCCN(c1ncnc2c1CCN(C2)C(=O)c1cccnc1)C)C
• InChI: InChI=1S/C19H26N6O/c1-23(2)9-5-10-24(3)18-16-7-11-25(13-17(16)21-14-22-18)19(26)15-6-4-8-20-12-15/h4,6,8,12,14H,5,7,9-11,13H2,1-3H3
• InChIKey: MKUDHUGCWKBSGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-N-methyl-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(dimethylamino)propyl]-N-methyl-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N,N'-trimethyl-N'-[7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]propane-1,3-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.622324
• LogD (pH = 7.4): -1.2317972
• Log P: 0.7569946
• 摩尔折射率: 104.4638 cm^3
• 极化性: 38.571854 Å^3
• 极化表面积: 65.46 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: 5
• 质子供体: 0
• Log P: -0.31
• LOG S: -2.83
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6