N,N-dimethyl-5-({methyl[3-(oxolan-2-yl)propyl]amino}methyl)pyrimidin-2-amine

• ChemBase编号: 350851
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(ncc(cn1)CN(CCCC1OCCC1)C)N(C)C
• Canonical SMILES: CN(Cc1cnc(nc1)N(C)C)CCCC1CCCO1
• InChI: InChI=1S/C15H26N4O/c1-18(2)15-16-10-13(11-17-15)12-19(3)8-4-6-14-7-5-9-20-14/h10-11,14H,4-9,12H2,1-3H3
• InChIKey: FIVDTHFZOIZXED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({methyl[3-(oxolan-2-yl)propyl]amino}methyl)pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({methyl[3-(oxolan-2-yl)propyl]amino}methyl)pyrimidin-2-amine
• 别名: N,N-dimethyl-5-({methyl[3-(tetrahydrofuran-2-yl)propyl]amino}methyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1368157
• LogD (pH = 7.4): 0.60638165
• Log P: 1.7738736
• 摩尔折射率: 83.4043 cm^3
• 极化性: 31.420055 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -1.58
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7