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

• ChemBase编号: 741275
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)CCC(=O)NC)CC2)N(C)C
• Canonical SMILES: CNC(=O)CCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C19H24N6O2/c1-20-16(26)4-5-17(27)25-11-8-14-15(12-25)22-18(23-19(14)24(2)3)13-6-9-21-10-7-13/h6-7,9-10H,4-5,8,11-12H2,1-3H3,(H,20,26)
• InChIKey: BLDFASKKMBGJTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.427776
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.64024436
• LogD (pH = 7.4): 0.66767997
• Log P: 0.6680404
• 摩尔折射率: 113.9321 cm^3
• 极化性: 39.16226 Å^3
• 极化表面积: 91.32 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: -2.85
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 5