[(5-cyclopentylthiophen-2-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 632392
• 分子式: C17H23N3S
• 平均质量: 301.44962
• 单一同位素质量: 301.16126875
• SMILES: s1c(ccc1CN(C(c1ncncc1)C)C)C1CCCC1
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C17H23N3S/c1-13(16-9-10-18-12-19-16)20(2)11-15-7-8-17(21-15)14-5-3-4-6-14/h7-10,12-14H,3-6,11H2,1-2H3
• InChIKey: HRWMJUHIOHVCGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopentylthiophen-2-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: [(5-cyclopentylthiophen-2-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-[(5-cyclopentyl-2-thienyl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.422265
• LogD (pH = 7.4): 3.8857203
• Log P: 4.081583
• 摩尔折射率: 88.1909 cm^3
• 极化性: 34.070713 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.19
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5