7-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-N,N-dimethyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 588215
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2)N(C)C
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-26(2)22-18-10-11-27(23(28)19-13-15-8-9-17(19)12-15)14-20(18)24-21(25-22)16-6-4-3-5-7-16/h3-9,15,17,19H,10-14H2,1-2H3/t15-,17+,19-/m1/s1
• InChIKey: GYQRSZSWPPQMAR-HHXXYDBFSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-N,N-dimethyl-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-N,N-dimethyl-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-N,N-dimethyl-2-phenyl-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): 4.031029
• LogD (pH = 7.4): 4.0651093
• Log P: 4.065562
• 摩尔折射率: 123.4896 cm^3
• 极化性: 42.67366 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.85
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3