N-{1-[7-acetyl-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl}acetamide

• ChemBase编号: 592334
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)N1CCC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(CC1)c1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C18H28N6O2/c1-12(25)19-14-5-8-23(9-6-14)17-15-7-10-24(13(2)26)11-16(15)20-18(21-17)22(3)4/h14H,5-11H2,1-4H3,(H,19,25)
• InChIKey: XDHHMWXRMZOWRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.404035
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.650006
• LogD (pH = 7.4): -0.15357488
• Log P: -0.14125738
• 摩尔折射率: 102.2659 cm^3
• 极化性: 37.588364 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.17
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3