3-({2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)-1-(4-methylpiperidin-1-yl)propan-1-one

• ChemBase编号: 346045
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(nc(nc2c1CCNC2)C)NCCC(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CCNc1nc(C)nc2c1CCNC2
• InChI: InChI=1S/C17H27N5O/c1-12-5-9-22(10-6-12)16(23)4-8-19-17-14-3-7-18-11-15(14)20-13(2)21-17/h12,18H,3-11H2,1-2H3,(H,19,20,21)
• InChIKey: AFGWFMYSQLJNEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)-1-(4-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-({2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)-1-(4-methylpiperidin-1-yl)propan-1-one
• 别名: 2-methyl-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3912988
• LogD (pH = 7.4): 0.3464842
• Log P: 0.9501977
• 摩尔折射率: 92.9796 cm^3
• 极化性: 34.738144 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.39
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4