1-(4-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 779860
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)N[C@H]1[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N[C@@H]1C[C@@H]2C[C@H]1CC2)c1cccnc1
• InChI: InChI=1S/C21H25N5O/c1-13(27)26-8-6-17-19(12-26)24-20(16-3-2-7-22-11-16)25-21(17)23-18-10-14-4-5-15(18)9-14/h2-3,7,11,14-15,18H,4-6,8-10,12H2,1H3,(H,23,24,25)/t14-,15+,18+/m0/s1
• InChIKey: HIXTYOCDDRXBSB-HDMKZQKVSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-ylamino]-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-N-[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-yl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.92234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2548785
• LogD (pH = 7.4): 2.2776997
• Log P: 2.277998
• 摩尔折射率: 115.7163 cm^3
• 极化性: 40.16998 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 1.93
• LOG S: -3.5
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3