2-{3-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 517985
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c12c(nc(nc1CN(C(=O)C1CN(CC(=O)N)CCC1)CC2)C)N(C)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C18H28N6O2/c1-12-20-15-10-24(8-6-14(15)17(21-12)22(2)3)18(26)13-5-4-7-23(9-13)11-16(19)25/h13H,4-11H2,1-3H3,(H2,19,25)
• InChIKey: FEHXLPQIEWGIFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}piperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.825637
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9848397
• LogD (pH = 7.4): -0.2123973
• Log P: 0.12194927
• 摩尔折射率: 101.1692 cm^3
• 极化性: 37.890404 Å^3
• 极化表面积: 95.66 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: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.93
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4