[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine

• ChemBase编号: 831270
• 分子式: C17H23N3S
• 平均质量: 301.44962
• 单一同位素质量: 301.16126875
• SMILES: n1c(nccc1CN(Cc1sc(cc1)C)CC=C)C(C)C
• Canonical SMILES: C=CCN(Cc1ccc(s1)C)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C17H23N3S/c1-5-10-20(12-16-7-6-14(4)21-16)11-15-8-9-18-17(19-15)13(2)3/h5-9,13H,1,10-12H2,2-4H3
• InChIKey: QMWPHTIGCCLBNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine
• IUPAC传统名: [(2-isopropylpyrimidin-4-yl)methyl][(5-methylthiophen-2-yl)methyl]prop-2-en-1-ylamine
• 别名: N-[(2-isopropylpyrimidin-4-yl)methyl]-N-[(5-methyl-2-thienyl)methyl]prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6893537
• LogD (pH = 7.4): 4.8007607
• Log P: 4.8726354
• 摩尔折射率: 90.2901 cm^3
• 极化性: 34.486023 Å^3
• 极化表面积: 29.02 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: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.5
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 7