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

• ChemBase编号: 466544
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(c2c(ncn1)CCN(C(=O)[C@H](Cc1nc[nH]c1)N)CC2)N1CCCC1
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCc2c(CC1)ncnc2N1CCCC1
• InChI: InChI=1S/C18H25N7O/c19-15(9-13-10-20-11-21-13)18(26)25-7-3-14-16(4-8-25)22-12-23-17(14)24-5-1-2-6-24/h10-12,15H,1-9,19H2,(H,20,21)/t15-/m0/s1
• InChIKey: WMGJXTAKVQMIDO-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.09211
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.833501
• LogD (pH = 7.4): -0.68132854
• Log P: -0.10298728
• 摩尔折射率: 100.1557 cm^3
• 极化性: 37.629063 Å^3
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.83
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 4