N,N-dimethyl-2-phenyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 773369
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)[C@@H]1C[C@@H]1CCC)CC2)N(C)C
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-4-8-16-13-18(16)22(27)26-12-11-17-19(14-26)23-20(24-21(17)25(2)3)15-9-6-5-7-10-15/h5-7,9-10,16,18H,4,8,11-14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: QIFYTYINCILLCC-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-phenyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-2-phenyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-2-phenyl-7-{[(1R*,2S*)-2-propylcyclopropyl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.491993
• LogD (pH = 7.4): 4.5260515
• Log P: 4.5265036
• 摩尔折射率: 119.6266 cm^3
• 极化性: 41.80141 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.74
• LOG S: -5.05
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5