4-(2-methylpropyl)-6-[2-(pyridin-2-yl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 402707
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)N)C(c2ncccc2)CCCC1
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N1CCCCC1c1ccccn1)C
• InChI: InChI=1S/C19H25N5O/c1-13(2)11-14-12-16(23-19(20)22-14)18(25)24-10-6-4-8-17(24)15-7-3-5-9-21-15/h3,5,7,9,12-13,17H,4,6,8,10-11H2,1-2H3,(H2,20,22,23)
• InChIKey: QWRNOPQUPUYNOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylpropyl)-6-[2-(pyridin-2-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: 4-(2-methylpropyl)-6-[2-(pyridin-2-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• 别名: 4-isobutyl-6-[(2-pyridin-2-ylpiperidin-1-yl)carbonyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.142282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7827077
• LogD (pH = 7.4): 2.7973373
• Log P: 2.797527
• 摩尔折射率: 98.0573 cm^3
• 极化性: 36.979675 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.15
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 4