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

• ChemBase编号: 780310
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c(c2c(nc1c1ccncc1)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)c1ccncc1
• InChI: InChI=1S/C22H25N5O/c1-26(2)21-17-7-10-27(22(28)18-12-14-3-4-16(18)11-14)13-19(17)24-20(25-21)15-5-8-23-9-6-15/h3-6,8-9,14,16,18H,7,10-13H2,1-2H3/t14-,16+,18-/m1/s1
• InChIKey: ULWNQLBNKFOLGM-UWWQBHOKSA-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-(pyridin-4-yl)-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-(pyridin-4-yl)-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-pyridin-4-yl-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): 2.804
• LogD (pH = 7.4): 2.831434
• Log P: 2.8317945
• 摩尔折射率: 121.3327 cm^3
• 极化性: 41.769485 Å^3
• 极化表面积: 62.22 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: 2.16
• LOG S: -3.78
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3