3-{2-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-4-ethylpiperazin-2-one

• ChemBase编号: 654219
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c12c(nc(nc1CN(C(=O)CC1C(=O)NCCN1CC)CC2)C)N(C)C
• Canonical SMILES: CCN1CCNC(=O)C1CC(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C18H28N6O2/c1-5-23-9-7-19-18(26)15(23)10-16(25)24-8-6-13-14(11-24)20-12(2)21-17(13)22(3)4/h15H,5-11H2,1-4H3,(H,19,26)
• InChIKey: HDBKLPDLTYLPQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-4-ethylpiperazin-2-one
• IUPAC传统名: 3-{2-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-4-ethylpiperazin-2-one
• 别名: 3-{2-[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}-4-ethylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.558879
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1517107
• LogD (pH = 7.4): 0.1455747
• Log P: 0.21952517
• 摩尔折射率: 101.1469 cm^3
• 极化性: 37.890404 Å^3
• 极化表面积: 81.67 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: -0.85
• LOG S: -2.41
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4