{[2-(methoxymethyl)pyrimidin-5-yl]methyl}[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 755832
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: s1c(ccc1C)CN(Cc1cnc(nc1)COC)Cc1ccncc1
• Canonical SMILES: COCc1ncc(cn1)CN(Cc1ccc(s1)C)Cc1ccncc1
• InChI: InChI=1S/C19H22N4OS/c1-15-3-4-18(25-15)13-23(11-16-5-7-20-8-6-16)12-17-9-21-19(14-24-2)22-10-17/h3-10H,11-14H2,1-2H3
• InChIKey: QUCBTGDCBKPGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: {[2-(methoxymethyl)pyrimidin-5-yl]methyl}[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-[2-(methoxymethyl)pyrimidin-5-yl]-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3523289
• LogD (pH = 7.4): 2.846312
• Log P: 3.0595496
• 摩尔折射率: 101.3573 cm^3
• 极化性: 38.65376 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: 1.38
• LOG S: -0.66
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 8