N-methyl-5-{4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 394787
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1n(cc(n1)c1ccc(cc1)C)C1CCN(C(=O)c2cnc(nc2)NC)CC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC(CC1)n1nnc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C20H23N7O/c1-14-3-5-15(6-4-14)18-13-27(25-24-18)17-7-9-26(10-8-17)19(28)16-11-22-20(21-2)23-12-16/h3-6,11-13,17H,7-10H2,1-2H3,(H,21,22,23)
• InChIKey: NTQLEOOJVSEOLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-methyl-5-{4-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]piperidine-1-carbonyl}pyrimidin-2-amine
• 别名: N-methyl-5-({4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}carbonyl)-2-pyrimidinamine

理论计算性质

Provided by Chembridge

• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.08

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.818945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.902561
• LogD (pH = 7.4): 1.9026546
• Log P: 1.9026558
• 摩尔折射率: 120.3207 cm^3
• 极化性: 41.075165 Å^3
• 极化表面积: 88.83 Å^2