4-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutanamide

• ChemBase编号: 778901
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)CCC(=O)N)CC2)N(C)C
• Canonical SMILES: NC(=O)CCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
• InChI: InChI=1S/C18H22N6O2/c1-23(2)18-13-7-9-24(16(26)6-5-15(19)25)11-14(13)21-17(22-18)12-4-3-8-20-10-12/h3-4,8,10H,5-7,9,11H2,1-2H3,(H2,19,25)
• InChIKey: IRVOYCLPGAGFAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutanamide
• IUPAC传统名: 4-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutanamide
• 别名: 4-[4-(dimethylamino)-2-pyridin-3-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.789491
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4103431
• LogD (pH = 7.4): 0.4321685
• Log P: 0.4324535
• 摩尔折射率: 109.0354 cm^3
• 极化性: 37.32627 Å^3
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.75
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 5