6-methyl-2-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]pyrimidin-4-amine

• ChemBase编号: 662988
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: n1c(nc(cc1NC1CN(Cc2ncccc2)CCC1)C)c1ccccc1
• Canonical SMILES: Cc1cc(NC2CCCN(C2)Cc2ccccn2)nc(n1)c1ccccc1
• InChI: InChI=1S/C22H25N5/c1-17-14-21(26-22(24-17)18-8-3-2-4-9-18)25-20-11-7-13-27(16-20)15-19-10-5-6-12-23-19/h2-6,8-10,12,14,20H,7,11,13,15-16H2,1H3,(H,24,25,26)
• InChIKey: BNLIAIBJTPNEJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]pyrimidin-4-amine
• IUPAC传统名: 6-methyl-2-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]pyrimidin-4-amine
• 别名: 6-methyl-2-phenyl-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 19.20696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3634858
• LogD (pH = 7.4): 3.5586953
• Log P: 3.8696136
• 摩尔折射率: 120.396 cm^3
• 极化性: 42.292458 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -1.67
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5