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

• ChemBase编号: 668269
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)C1COCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)C1COCC1
• InChI: InChI=1S/C20H24N4O2/c1-23(2)19-16-8-10-24(20(25)15-9-11-26-13-15)12-17(16)21-18(22-19)14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3
• InChIKey: DUCAIZUYECQHSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(oxolane-3-carbonyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-(oxolane-3-carbonyl)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-2-phenyl-7-(tetrahydro-3-furanylcarbonyl)-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): 2.6583424
• LogD (pH = 7.4): 2.6923976
• Log P: 2.6928496
• 摩尔折射率: 112.4725 cm^3
• 极化性: 38.800323 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: 1.59
• LOG S: -3.13
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3