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

• ChemBase编号: 644941
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: c12c(nc(nc1CN(C(=O)C(NC(=O)C)CO)CC2)C)N(C)C
• Canonical SMILES: OCC(C(=O)N1CCc2c(C1)nc(nc2N(C)C)C)NC(=O)C
• InChI: InChI=1S/C15H23N5O3/c1-9-16-12-7-20(15(23)13(8-21)18-10(2)22)6-5-11(12)14(17-9)19(3)4/h13,21H,5-8H2,1-4H3,(H,18,22)
• InChIKey: WNBNFARJLUJBCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-hydroxy-1-oxopropan-2-yl}acetamide
• IUPAC传统名: N-{1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-hydroxy-1-oxopropan-2-yl}acetamide
• 别名: N-[2-[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-1-(hydroxymethyl)-2-oxoethyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.969637
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9244248
• LogD (pH = 7.4): -0.7329168
• Log P: -0.7298221
• 摩尔折射率: 86.5312 cm^3
• 极化性: 32.23637 Å^3
• 极化表面积: 98.66 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: 2
• Log P: -0.33
• LOG S: -2.57
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4