(3S)-1-{7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 508767
• 分子式: C17H22FN7O
• 平均质量: 359.4012832
• 单一同位素质量: 359.18698658
• SMILES: n1c(N2CCc3c(N4C[C@H](CC4)O)ncnc3CC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCc2c(CC1)ncnc2N1CC[C@@H](C1)O
• InChI: InChI=1S/C17H22FN7O/c1-19-15-13(18)8-20-17(23-15)24-6-3-12-14(4-7-24)21-10-22-16(12)25-5-2-11(26)9-25/h8,10-11,26H,2-7,9H2,1H3,(H,19,20,23)/t11-/m0/s1
• InChIKey: FGJUBPPCDRSAOM-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-{7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol
• 别名: (3S)-1-{7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.8293
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.79258335
• LogD (pH = 7.4): 1.1604764
• Log P: 1.16644
• 摩尔折射率: 100.1853 cm^3
• 极化性: 35.102707 Å^3
• 极化表面积: 90.3 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: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.04
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 3