7-[2-(2-ethoxyethoxy)benzoyl]-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 331187
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1Cc2c(c(ncn2)N(C)C)CC1)c1c(OCCOCC)cccc1
• Canonical SMILES: CCOCCOc1ccccc1C(=O)N1CCc2c(C1)ncnc2N(C)C
• InChI: InChI=1S/C20H26N4O3/c1-4-26-11-12-27-18-8-6-5-7-16(18)20(25)24-10-9-15-17(13-24)21-14-22-19(15)23(2)3/h5-8,14H,4,9-13H2,1-3H3
• InChIKey: RBMNMQGTDVQLLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2-ethoxyethoxy)benzoyl]-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-[2-(2-ethoxyethoxy)benzoyl]-N,N-dimethyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[2-(2-ethoxyethoxy)benzoyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0273814
• LogD (pH = 7.4): 2.047955
• Log P: 2.048224
• 摩尔折射率: 105.9915 cm^3
• 极化性: 39.324356 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.89
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7