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

• ChemBase编号: 615274
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)C)CC2)N(CC1OCCCC1)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N(CC1CCCCO1)C)C
• InChI: InChI=1S/C17H26N4O2/c1-12-18-16-11-21(13(2)22)8-7-15(16)17(19-12)20(3)10-14-6-4-5-9-23-14/h14H,4-11H2,1-3H3
• InChIKey: HPMWZIRNVUHIPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-4-[methyl(oxan-2-ylmethyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{2-methyl-4-[methyl(oxan-2-ylmethyl)amino]-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-N,2-dimethyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-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): 1.3795109
• LogD (pH = 7.4): 1.5537679
• Log P: 1.5565149
• 摩尔折射率: 90.5458 cm^3
• 极化性: 33.991173 Å^3
• 极化表面积: 58.56 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: 0.66
• LOG S: -2.09
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3