1-[2-(dimethylamino)-4-{[3-(2-ethyl-1H-imidazol-1-yl)propyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 408601
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1c(nc2c(c1NCCCn1c(ncc1)CC)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CCc1nccn1CCCNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C19H29N7O/c1-5-17-20-9-12-25(17)10-6-8-21-18-15-7-11-26(14(2)27)13-16(15)22-19(23-18)24(3)4/h9,12H,5-8,10-11,13H2,1-4H3,(H,21,22,23)
• InChIKey: RCFRXEWBWXWHRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{[3-(2-ethyl-1H-imidazol-1-yl)propyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-{[3-(2-ethylimidazol-1-yl)propyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.951067
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.60155284
• LogD (pH = 7.4): 0.7698167
• Log P: 0.9839397
• 摩尔折射率: 109.079 cm^3
• 极化性: 39.6533 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.5
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7