5-methyl-4-{4-[(pyridin-2-yl)amino]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 591528
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: n1c(N2CCC(Nc3ncccc3)CC2)c(cnc1N)C
• Canonical SMILES: Nc1ncc(c(n1)N1CCC(CC1)Nc1ccccn1)C
• InChI: InChI=1S/C15H20N6/c1-11-10-18-15(16)20-14(11)21-8-5-12(6-9-21)19-13-4-2-3-7-17-13/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,17,19)(H2,16,18,20)
• InChIKey: NMDXNAZJRQEBLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{4-[(pyridin-2-yl)amino]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-[4-(pyridin-2-ylamino)piperidin-1-yl]pyrimidin-2-amine
• 别名: 5-methyl-4-[4-(pyridin-2-ylamino)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.624643
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4536478
• LogD (pH = 7.4): 1.5447915
• Log P: 1.774964
• 摩尔折射率: 87.0234 cm^3
• 极化性: 30.894306 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.1
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3