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

• ChemBase编号: 548277
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)CNC(=O)C)CC2)N(C)C
• Canonical SMILES: CC(=O)NCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C18H22N6O2/c1-12(25)20-10-16(26)24-9-6-14-15(11-24)21-17(22-18(14)23(2)3)13-4-7-19-8-5-13/h4-5,7-8H,6,9-11H2,1-3H3,(H,20,25)
• InChIKey: YDIWHXUTSDNFGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}acetamide
• IUPAC传统名: N-{2-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}acetamide
• 别名: N-{2-[4-(dimethylamino)-2-pyridin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.707275
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.36917606
• LogD (pH = 7.4): 0.39662114
• Log P: 0.39698362
• 摩尔折射率: 109.1234 cm^3
• 极化性: 37.324577 Å^3
• 极化表面积: 91.32 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: -0.12
• LOG S: -2.99
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 4