[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl){[3-(pyrimidin-2-yloxy)phenyl]methyl}amine

• ChemBase编号: 575885
• 分子式: C23H22N4OS
• 平均质量: 402.51198
• 单一同位素质量: 402.15143234
• SMILES: c1(c(ccs1)C)CN(Cc1cc(Oc2ncccn2)ccc1)Cc1ncccc1
• Canonical SMILES: Cc1ccsc1CN(Cc1ccccn1)Cc1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C23H22N4OS/c1-18-9-13-29-22(18)17-27(16-20-7-2-3-10-24-20)15-19-6-4-8-21(14-19)28-23-25-11-5-12-26-23/h2-14H,15-17H2,1H3
• InChIKey: BZLXYZQICZRBSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl){[3-(pyrimidin-2-yloxy)phenyl]methyl}amine
• IUPAC传统名: [(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl){[3-(pyrimidin-2-yloxy)phenyl]methyl}amine
• 别名: 1-(3-methyl-2-thienyl)-N-(pyridin-2-ylmethyl)-N-[3-(pyrimidin-2-yloxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3280323
• LogD (pH = 7.4): 4.7409177
• Log P: 4.909254
• 摩尔折射率: 115.929 cm^3
• 极化性: 44.617416 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -2.95
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 8