N,2-dimethyl-6-(piperidin-4-yl)-N-(thiophen-3-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 427235
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(Cc1cscc1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N(Cc1cscc1)C
• InChI: InChI=1S/C16H22N4S/c1-12-18-15(14-3-6-17-7-4-14)9-16(19-12)20(2)10-13-5-8-21-11-13/h5,8-9,11,14,17H,3-4,6-7,10H2,1-2H3
• InChIKey: ZZRBSIJJKNZQJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-6-(piperidin-4-yl)-N-(thiophen-3-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-6-(piperidin-4-yl)-N-(thiophen-3-ylmethyl)pyrimidin-4-amine
• 别名: N,2-dimethyl-6-piperidin-4-yl-N-(3-thienylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3755483
• LogD (pH = 7.4): 0.5662305
• Log P: 3.063801
• 摩尔折射率: 88.8303 cm^3
• 极化性: 33.287395 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.62
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4