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

• ChemBase编号: 704216
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(c2c(nc1c1ccncc1)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)c1ccncc1
• InChI: InChI=1S/C21H27N5O/c1-4-5-15-12-17(15)21(27)26-11-8-16-18(13-26)23-19(24-20(16)25(2)3)14-6-9-22-10-7-14/h6-7,9-10,15,17H,4-5,8,11-13H2,1-3H3/t15-,17+/m0/s1
• InChIKey: OATNPQOQMDYXCG-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-[(1R,2S)-2-propylcyclopropanecarbonyl]-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-{[(1R*,2S*)-2-propylcyclopropyl]carbonyl}-2-(4-pyridinyl)-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): 3.2649586
• LogD (pH = 7.4): 3.2923763
• Log P: 3.2927363
• 摩尔折射率: 117.4697 cm^3
• 极化性: 40.897537 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.98
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5