(2S)-2-amino-3-hydroxy-1-[4-(thiomorpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one

• ChemBase编号: 623129
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: c1(c2c(ncn1)CCN(C(=O)[C@@H](N)CO)CC2)N1CCSCC1
• Canonical SMILES: OC[C@@H](C(=O)N1CCc2c(CC1)ncnc2N1CCSCC1)N
• InChI: InChI=1S/C15H23N5O2S/c16-12(9-21)15(22)20-3-1-11-13(2-4-20)17-10-18-14(11)19-5-7-23-8-6-19/h10,12,21H,1-9,16H2/t12-/m0/s1
• InChIKey: FIBFFKUMWGJSTN-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-hydroxy-1-[4-(thiomorpholin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• IUPAC传统名: (2S)-2-amino-3-hydroxy-1-[4-(thiomorpholin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• 别名: (2S)-2-amino-3-oxo-3-(4-thiomorpholin-4-yl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 14.917701
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.069385
• LogD (pH = 7.4): -1.3376567
• Log P: -0.76221573
• 摩尔折射率: 92.5225 cm^3
• 极化性: 34.921307 Å^3
• 极化表面积: 95.58 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: -0.56
• LOG S: -2.49
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 3