1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-methoxyethoxy)ethan-1-one

• ChemBase编号: 484619
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)COCCOC)CC2)N(C)C
• Canonical SMILES: COCCOCC(=O)N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1
• InChI: InChI=1S/C19H25N5O3/c1-23(2)19-15-6-8-24(17(25)13-27-10-9-26-3)12-16(15)21-18(22-19)14-5-4-7-20-11-14/h4-5,7,11H,6,8-10,12-13H2,1-3H3
• InChIKey: PJJRWTYVQXZEDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(2-methoxyethoxy)ethanone
• 别名: 7-[(2-methoxyethoxy)acetyl]-N,N-dimethyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.758018
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0583982
• LogD (pH = 7.4): 1.0802096
• Log P: 1.0804944
• 摩尔折射率: 113.8168 cm^3
• 极化性: 39.343952 Å^3
• 极化表面积: 80.68 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: 6
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.41
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 7