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

• ChemBase编号: 558327
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c12c(ncnc1CN(C(=O)CN1CCCCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(C)C)CN1CCCCC1
• InChI: InChI=1S/C16H25N5O/c1-19(2)16-13-6-9-21(10-14(13)17-12-18-16)15(22)11-20-7-4-3-5-8-20/h12H,3-11H2,1-2H3
• InChIKey: SVOUWGWGHDQJDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(piperidin-1-yl)ethanone
• 别名: N,N-dimethyl-7-(piperidin-1-ylacetyl)-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: 0
• LogD (pH = 5.5): -1.3427839
• LogD (pH = 7.4): 0.35306188
• Log P: 0.783753
• 摩尔折射率: 88.6367 cm^3
• 极化性: 33.048786 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.51
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3