(3S)-1-[2-amino-7-(pyrazine-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol

• ChemBase编号: 569504
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(nc(nc2c1CCN(C(=O)c1nccnc1)CC2)N)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc(N)nc2c1CCN(CC2)C(=O)c1cnccn1
• InChI: InChI=1S/C17H21N7O2/c18-17-21-13-3-8-23(16(26)14-9-19-4-5-20-14)7-2-12(13)15(22-17)24-6-1-11(25)10-24/h4-5,9,11,25H,1-3,6-8,10H2,(H2,18,21,22)/t11-/m0/s1
• InChIKey: PBDHJHJEDOCPLV-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[2-amino-7-(pyrazine-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-[2-amino-7-(pyrazine-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidin-3-ol
• 别名: (3S)-1-[2-amino-7-(pyrazin-2-ylcarbonyl)-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: 14.824003
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.84574
• LogD (pH = 7.4): -0.8655931
• Log P: -0.8084591
• 摩尔折射率: 97.2551 cm^3
• 极化性: 35.424843 Å^3
• 极化表面积: 121.36 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: 2
• Log P: -1.92
• LOG S: -1.46
• 极化表面积: 121.36 Å^2
• 可自由旋转的化学键: 2