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

• ChemBase编号: 662178
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(ncc(CN(Cc2ccncc2)CC2OCCC2)cn1)c1occc1
• Canonical SMILES: C1COC(C1)CN(Cc1ccncc1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C20H22N4O2/c1-3-18(25-9-1)15-24(13-16-5-7-21-8-6-16)14-17-11-22-20(23-12-17)19-4-2-10-26-19/h2,4-8,10-12,18H,1,3,9,13-15H2
• InChIKey: LATUPGCVXXCREL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: 1-[2-(2-furyl)pyrimidin-5-yl]-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6298705
• LogD (pH = 7.4): 2.0325894
• Log P: 2.194431
• 摩尔折射率: 109.7774 cm^3
• 极化性: 38.763824 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 1.36
• LOG S: -0.61
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7