4-{4-[(5-cyclopentylthiophen-2-yl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 687632
• 分子式: C19H27N5S
• 平均质量: 357.51618
• 单一同位素质量: 357.19871689
• SMILES: n1c(N2CCN(Cc3sc(cc3)C3CCCC3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C19H27N5S/c1-14-12-18(22-19(20)21-14)24-10-8-23(9-11-24)13-16-6-7-17(25-16)15-4-2-3-5-15/h6-7,12,15H,2-5,8-11,13H2,1H3,(H2,20,21,22)
• InChIKey: CKJVFOBFQNAOIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-cyclopentylthiophen-2-yl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[(5-cyclopentylthiophen-2-yl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{4-[(5-cyclopentyl-2-thienyl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.019035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16269073
• LogD (pH = 7.4): 2.948615
• Log P: 4.020801
• 摩尔折射率: 105.7066 cm^3
• 极化性: 39.224773 Å^3
• 极化表面积: 58.28 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: 3.76
• LOG S: -4.01
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4