N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine

• ChemBase编号: 742952
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: N1(c2ccc(c3ncsc3)cc2)CCC(NCc2nc(cc(n2)C)C)CC1
• Canonical SMILES: Cc1cc(C)nc(n1)CNC1CCN(CC1)c1ccc(cc1)c1cscn1
• InChI: InChI=1S/C21H25N5S/c1-15-11-16(2)25-21(24-15)12-22-18-7-9-26(10-8-18)19-5-3-17(4-6-19)20-13-27-14-23-20/h3-6,11,13-14,18,22H,7-10,12H2,1-2H3
• InChIKey: OIDCUTCDMAFJMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[4-(1,3-thiazol-4-yl)phenyl]piperidin-4-amine
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-1-[4-(1,3-thiazol-4-yl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1139635
• LogD (pH = 7.4): 2.7337556
• Log P: 3.0673935
• 摩尔折射率: 110.5862 cm^3
• 极化性: 43.373096 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: 2.79
• LOG S: -3.34
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5