(2S)-2-amino-1-(4-{[(4-fluorophenyl)methyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-3-hydroxypropan-1-one

• ChemBase编号: 339270
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: c12c(ncnc1CCN(C(=O)[C@@H](N)CO)CC2)NCc1ccc(F)cc1
• Canonical SMILES: OC[C@@H](C(=O)N1CCc2c(CC1)ncnc2NCc1ccc(cc1)F)N
• InChI: InChI=1S/C18H22FN5O2/c19-13-3-1-12(2-4-13)9-21-17-14-5-7-24(18(26)15(20)10-25)8-6-16(14)22-11-23-17/h1-4,11,15,25H,5-10,20H2,(H,21,22,23)/t15-/m0/s1
• InChIKey: OQKJFKVCGYTTMD-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-(4-{[(4-fluorophenyl)methyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-3-hydroxypropan-1-one
• IUPAC传统名: (2S)-2-amino-1-(4-{[(4-fluorophenyl)methyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)-3-hydroxypropan-1-one
• 别名: (2S)-2-amino-3-{4-[(4-fluorobenzyl)amino]-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl}-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.917502
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2081356
• LogD (pH = 7.4): -0.46704012
• Log P: 0.108534835
• 摩尔折射率: 97.7566 cm^3
• 极化性: 36.325665 Å^3
• 极化表面积: 104.37 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: 5
• 质子供体: 3
• Log P: 1.3
• LOG S: -2.93
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 5