1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(morpholin-4-yl)ethane-1,2-dione

• ChemBase编号: 609097
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)C(=O)N1CCOCC1)CC2)N1CCCC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N1CCCC1)C(=O)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H25N5O3/c1-13-19-15-12-23(18(25)17(24)22-8-10-26-11-9-22)7-4-14(15)16(20-13)21-5-2-3-6-21/h2-12H2,1H3
• InChIKey: GTVRBBYBKSCBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(morpholin-4-yl)ethane-1,2-dione
• IUPAC传统名: 1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(morpholin-4-yl)ethane-1,2-dione
• 别名: 2-methyl-7-[morpholin-4-yl(oxo)acetyl]-4-pyrrolidin-1-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.27545917
• LogD (pH = 7.4): 0.44826195
• Log P: 0.45098126
• 摩尔折射率: 97.7161 cm^3
• 极化性: 36.367973 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 0
• Log P: -1.76
• LOG S: -1.63
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2