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

• ChemBase编号: 380390
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N(Cc1cnc(nc1)COC)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: COCc1ncc(cn1)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H24N4O2/c1-23-14-18-20-9-15(10-21-18)11-22(13-17-6-4-8-24-17)12-16-5-2-3-7-19-16/h2-3,5,7,9-10,17H,4,6,8,11-14H2,1H3
• InChIKey: AVZNBKGMJNGQNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.52163184
• LogD (pH = 7.4): 1.2033912
• Log P: 1.2250361
• 摩尔折射率: 92.531 cm^3
• 极化性: 35.981247 Å^3
• 极化表面积: 60.37 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: 6
• 质子供体: 0
• Log P: 0.2
• LOG S: 0.48
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 8