5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 681133
• 分子式: C19H19N9
• 平均质量: 373.41446
• 单一同位素质量: 373.17634165
• SMILES: c1(nnn[nH]1)C(Nc1nc(c(cn1)c1cnc(N)cc1)c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1ccc(nc1)N)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C19H19N9/c1-11-3-5-13(6-4-11)17-15(14-7-8-16(20)21-9-14)10-22-19(24-17)23-12(2)18-25-27-28-26-18/h3-10,12H,1-2H3,(H2,20,21)(H,22,23,24)(H,25,26,27,28)
• InChIKey: JPVSLTDNGLHBHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidin-2-amine
• 别名: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[1-(1H-tetrazol-5-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 4.0614896
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.6343351
• LogD (pH = 7.4): 0.9371012
• Log P: 0.6226547
• 摩尔折射率: 111.3548 cm^3
• 极化性: 41.92637 Å^3
• 极化表面积: 131.18 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: 3
• Log P: 1.29
• LOG S: -3.03
• 极化表面积: 131.18 Å^2
• 可自由旋转的化学键: 5