4-methyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 405477
• 分子式: C14H19N5S
• 平均质量: 289.39916
• 单一同位素质量: 289.13611663
• SMILES: n1c(N2CCN(Cc3sccc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C14H19N5S/c1-11-9-13(17-14(15)16-11)19-6-4-18(5-7-19)10-12-3-2-8-20-12/h2-3,8-9H,4-7,10H2,1H3,(H2,15,16,17)
• InChIKey: BDNKNVVCRYVEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 4-methyl-6-[4-(2-thienylmethyl)-1-piperazinyl]-2-pyrimidinamine

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): -1.6110692
• LogD (pH = 7.4): 1.1633044
• Log P: 2.217941
• 摩尔折射率: 84.2549 cm^3
• 极化性: 30.83223 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.78
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3