6-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyrimidine-2,4-diamine

• ChemBase编号: 520293
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(c2nc(nc(c2)N)N)CC1
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C17H21N7/c1-10-3-2-4-12-15(10)23-16(20-12)11-5-7-24(8-6-11)14-9-13(18)21-17(19)22-14/h2-4,9,11H,5-8H2,1H3,(H,20,23)(H4,18,19,21,22)
• InChIKey: LUBNAPUZYHMUDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]pyrimidine-2,4-diamine
• 别名: 6-[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 12.866308
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.30718765
• LogD (pH = 7.4): 2.3460302
• Log P: 2.560075
• 摩尔折射率: 97.3133 cm^3
• 极化性: 36.021667 Å^3
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.98
• LOG S: -3.25
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 2