2-methyl-7-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 376667
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: Cc1nc2CN(CCc2c(=O)[nH]1)C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H24N4O2/c1-11-5-6-12(2)20-19(11)16(13(3)22-20)9-18(26)25-8-7-15-17(10-25)23-14(4)24-21(15)27/h5-6,22H,7-10H2,1-4H3,(H,23,24,27)
• InChIKey: CSJNJVCCUMPZPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-7-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-7-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222164
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6631591
• LogD (pH = 7.4): 1.6574965
• Log P: 1.6632432
• 摩尔折射率: 106.3765 cm^3
• 极化性: 40.6779 Å^3
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.18
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2