N-[(3-methylthiophen-2-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase编号: 720172
• 分子式: C15H20N4S
• 平均质量: 288.4111
• 单一同位素质量: 288.14086766
• SMILES: N1(c2ncccn2)CC(NCc2c(ccs2)C)CCC1
• Canonical SMILES: Cc1ccsc1CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C15H20N4S/c1-12-5-9-20-14(12)10-18-13-4-2-8-19(11-13)15-16-6-3-7-17-15/h3,5-7,9,13,18H,2,4,8,10-11H2,1H3
• InChIKey: XJGNTRBUFSRGQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylthiophen-2-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC传统名: N-[(3-methylthiophen-2-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• 别名: N-[(3-methyl-2-thienyl)methyl]-1-(2-pyrimidinyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0085953735
• LogD (pH = 7.4): 1.3506095
• Log P: 3.0885024
• 摩尔折射率: 83.5762 cm^3
• 极化性: 31.525194 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.84
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4