(3S,4S)-3-({2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 423508
• 分子式: C12H19N5O3S
• 平均质量: 313.37596
• 单一同位素质量: 313.12086049
• SMILES: S1(=O)(=O)C[C@@H](Nc2nc(nc3c2CCNCC3)N)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1Nc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C12H19N5O3S/c13-12-16-8-2-4-14-3-1-7(8)11(17-12)15-9-5-21(19,20)6-10(9)18/h9-10,14,18H,1-6H2,(H3,13,15,16,17)/t9-,10-/m1/s1
• InChIKey: FBECULXUSAMZHT-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-({2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3S,4S)-3-({2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-4-hydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3S*,4S*)-4-[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]tetrahydrothiophene-3-ol 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 13.575662
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -5.8096623
• LogD (pH = 7.4): -4.0151143
• Log P: -2.0266578
• 摩尔折射率: 79.8453 cm^3
• 极化性: 30.368546 Å^3
• 极化表面积: 130.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -1.99
• LOG S: 0.5
• 极化表面积: 130.23 Å^2
• 可自由旋转的化学键: 2