1-[4-(methylamino)pyrimidin-2-yl]-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 732897
• 分子式: C14H20N8O2
• 平均质量: 332.361
• 单一同位素质量: 332.17092192
• SMILES: c1(nc(ccn1)NC)N1CC(C(=O)O)CN(Cc2nn[nH]c2)CC1
• Canonical SMILES: CNc1ccnc(n1)N1CCN(CC(C1)C(=O)O)Cc1c[nH]nn1
• InChI: InChI=1S/C14H20N8O2/c1-15-12-2-3-16-14(18-12)22-5-4-21(7-10(8-22)13(23)24)9-11-6-17-20-19-11/h2-3,6,10H,4-5,7-9H2,1H3,(H,23,24)(H,15,16,18)(H,17,19,20)
• InChIKey: VBVBWPNXXMAIDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(methylamino)pyrimidin-2-yl]-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[4-(methylamino)pyrimidin-2-yl]-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-[4-(methylamino)pyrimidin-2-yl]-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8028657
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -2.8433847
• LogD (pH = 7.4): -2.6090584
• Log P: -2.4174502
• 摩尔折射率: 90.63 cm^3
• 极化性: 32.486065 Å^3
• 极化表面积: 123.16 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: 7
• 质子供体: 3
• Log P: 1.11
• LOG S: -4.64
• 极化表面积: 123.16 Å^2
• 可自由旋转的化学键: 5