N,N-dimethyl-7-(oxane-4-carbonyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 328928
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)C1CCOCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)C1CCOCC1
• InChI: InChI=1S/C21H26N4O2/c1-24(2)20-17-8-11-25(21(26)16-9-12-27-13-10-16)14-18(17)22-19(23-20)15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3
• InChIKey: XVUPAGWVSAKEBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(oxane-4-carbonyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-(oxane-4-carbonyl)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-2-phenyl-7-(tetrahydro-2H-pyran-4-ylcarbonyl)-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): 2.932646
• LogD (pH = 7.4): 2.9666972
• Log P: 2.9671493
• 摩尔折射率: 117.2275 cm^3
• 极化性: 40.642097 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: 1.98
• LOG S: -3.56
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3