1-(4-{[(1R,2S)-2-phenylcyclopropyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 468912
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N[C@@H]1C[C@H]1c1ccccc1)c1ccccn1
• InChI: InChI=1S/C23H23N5O/c1-15(29)28-12-10-17-21(14-28)26-23(19-9-5-6-11-24-19)27-22(17)25-20-13-18(20)16-7-3-2-4-8-16/h2-9,11,18,20H,10,12-14H2,1H3,(H,25,26,27)/t18-,20+/m0/s1
• InChIKey: JFWUEEUMJHNUMD-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1R,2S)-2-phenylcyclopropyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(1R,2S)-2-phenylcyclopropyl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[(1R*,2S*)-2-phenylcyclopropyl]-2-(2-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.56

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.412214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1427953
• LogD (pH = 7.4): 3.144265
• Log P: 3.1442838
• 摩尔折射率: 123.4909 cm^3
• 极化性: 43.06016 Å^3
• 极化表面积: 71.01 Å^2