(butan-2-yl)[(2-methoxypyrimidin-5-yl)methyl](thiophen-3-ylmethyl)amine

• ChemBase编号: 527548
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c1(ncc(CN(Cc2cscc2)C(CC)C)cn1)OC
• Canonical SMILES: CCC(N(Cc1cscc1)Cc1cnc(nc1)OC)C
• InChI: InChI=1S/C15H21N3OS/c1-4-12(2)18(9-13-5-6-20-11-13)10-14-7-16-15(19-3)17-8-14/h5-8,11-12H,4,9-10H2,1-3H3
• InChIKey: RPZQFOHPTQOLQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(2-methoxypyrimidin-5-yl)methyl](thiophen-3-ylmethyl)amine
• IUPAC传统名: [(2-methoxypyrimidin-5-yl)methyl](sec-butyl)(thiophen-3-ylmethyl)amine
• 别名: N-[(2-methoxypyrimidin-5-yl)methyl]-N-(3-thienylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68020153
• LogD (pH = 7.4): 2.454328
• Log P: 3.3130674
• 摩尔折射率: 83.084 cm^3
• 极化性: 31.877111 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.1
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7