5-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 724348
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(ncc(CN(Cc2oc(cc2)C)C)cn1)NCC1OCCC1
• Canonical SMILES: CN(Cc1ccc(o1)C)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C17H24N4O2/c1-13-5-6-16(23-13)12-21(2)11-14-8-18-17(19-9-14)20-10-15-4-3-7-22-15/h5-6,8-9,15H,3-4,7,10-12H2,1-2H3,(H,18,19,20)
• InChIKey: AMCVBUYJTPTYKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-({methyl[(5-methyl-2-furyl)methyl]amino}methyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.629157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21806082
• LogD (pH = 7.4): 1.3073039
• Log P: 1.5455664
• 摩尔折射率: 91.8127 cm^3
• 极化性: 34.124386 Å^3
• 极化表面积: 63.42 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: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.76
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 7