N-methyl-2-[2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-4-(pyrimidin-2-yl)phenoxy]-N-(2-phenylethyl)acetamide

• ChemBase编号: 370004
• 分子式: C29H32N4O2S
• 平均质量: 500.65498
• 单一同位素质量: 500.22459728
• SMILES: c1(CN(C(c2sccc2)C)C)cc(c2ncccn2)ccc1OCC(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)COc1ccc(cc1CN(C(c1cccs1)C)C)c1ncccn1)CCc1ccccc1
• InChI: InChI=1S/C29H32N4O2S/c1-22(27-11-7-18-36-27)33(3)20-25-19-24(29-30-15-8-16-31-29)12-13-26(25)35-21-28(34)32(2)17-14-23-9-5-4-6-10-23/h4-13,15-16,18-19,22H,14,17,20-21H2,1-3H3
• InChIKey: BNDQKUYDQNYSBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-4-(pyrimidin-2-yl)phenoxy]-N-(2-phenylethyl)acetamide
• IUPAC传统名: N-methyl-2-[2-({methyl[1-(thiophen-2-yl)ethyl]amino}methyl)-4-(pyrimidin-2-yl)phenoxy]-N-(2-phenylethyl)acetamide
• 别名: N-methyl-2-[2-({methyl[1-(2-thienyl)ethyl]amino}methyl)-4-(2-pyrimidinyl)phenoxy]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.61434
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8467717
• LogD (pH = 7.4): 4.6292143
• Log P: 5.384973
• 摩尔折射率: 156.1284 cm^3
• 极化性: 56.64148 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.28
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 11