3-(2-methyl-1H-imidazol-1-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one

• ChemBase编号: 394170
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCn1c(ncc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCn1ccnc1C
• InChI: InChI=1S/C18H24N6O2/c1-14-19-4-7-22(14)6-3-17(25)24-5-2-15-16(12-24)20-13-21-18(15)23-8-10-26-11-9-23/h4,7,13H,2-3,5-6,8-12H2,1H3
• InChIKey: PIMHSPFPCZZVNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC传统名: 3-(2-methylimidazol-1-yl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• 别名: 7-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

Provided by Chembridge

• LOG S: -2.59
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: -0.61

JChem

• 摩尔折射率: 98.6307 cm^3
• 极化性: 36.74039 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0660565
• LogD (pH = 7.4): -0.2806842
• Log P: -0.03675376