5-{1-[2-methyl-5-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-imidazol-2-yl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 838420
• 分子式: C18H19N9
• 平均质量: 361.40376
• 单一同位素质量: 361.17634165
• SMILES: n1(c(c2cnc(nc2)NC(C)C)ncc1)c1cc(c2nnn[nH]2)ccc1C
• Canonical SMILES: CC(Nc1ncc(cn1)c1nccn1c1cc(ccc1C)c1nnn[nH]1)C
• InChI: InChI=1S/C18H19N9/c1-11(2)22-18-20-9-14(10-21-18)17-19-6-7-27(17)15-8-13(5-4-12(15)3)16-23-25-26-24-16/h4-11H,1-3H3,(H,20,21,22)(H,23,24,25,26)
• InChIKey: TTYIHZKERXJITF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-methyl-5-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-imidazol-2-yl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-isopropyl-5-{1-[2-methyl-5-(1H-1,2,3,4-tetrazol-5-yl)phenyl]imidazol-2-yl}pyrimidin-2-amine
• 别名: N-isopropyl-5-{1-[2-methyl-5-(1H-tetrazol-5-yl)phenyl]-1H-imidazol-2-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 4.2800965
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2057385
• LogD (pH = 7.4): 0.9534827
• Log P: 1.3094041
• 摩尔折射率: 137.4829 cm^3
• 极化性: 39.65575 Å^3
• 极化表面积: 110.09 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: 6
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.55
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 5