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

• ChemBase编号: 523337
• 分子式: C19H19N9
• 平均质量: 373.41446
• 单一同位素质量: 373.17634165
• SMILES: n1n[nH]c(n1)CCNc1nc(c(cn1)c1cnc(N)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCCc2nnn[nH]2)ncc1c1ccc(nc1)N
• InChI: InChI=1S/C19H19N9/c1-12-2-4-13(5-3-12)18-15(14-6-7-16(20)22-10-14)11-23-19(24-18)21-9-8-17-25-27-28-26-17/h2-7,10-11H,8-9H2,1H3,(H2,20,22)(H,21,23,24)(H,25,26,27,28)
• InChIKey: UCRULPVKHVDVAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.969086
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.9496241
• LogD (pH = 7.4): 0.6606485
• Log P: 0.90983397
• 摩尔折射率: 111.5603 cm^3
• 极化性: 41.846878 Å^3
• 极化表面积: 131.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.4
• LOG S: -3.12
• 极化表面积: 131.18 Å^2
• 可自由旋转的化学键: 6