N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 686272
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: C1([C@@H]2C[C@H]1CC[C@@H]2CNc1c2c(ncn1)CNCC2)(C)C
• Canonical SMILES: CC1(C)[C@@H]2CC[C@@H]([C@H]1C2)CNc1ncnc2c1CCNC2
• InChI: InChI=1S/C17H26N4/c1-17(2)12-4-3-11(14(17)7-12)8-19-16-13-5-6-18-9-15(13)20-10-21-16/h10-12,14,18H,3-9H2,1-2H3,(H,19,20,21)/t11-,12-,14-/m1/s1
• InChIKey: FKEWHCUHQZINKV-YRGRVCCFSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-{[(1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]hept-2-yl]methyl}-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: 2
• LogD (pH = 5.5): -0.124351405
• LogD (pH = 7.4): 1.5921105
• Log P: 2.1637735
• 摩尔折射率: 86.7277 cm^3
• 极化性: 32.87591 Å^3
• 极化表面积: 49.84 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: 2
• Log P: 3.21
• LOG S: -3.02
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 3