N,N-dimethyl-5-({methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}methyl)pyrimidin-2-amine

• ChemBase编号: 852531
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(ncc(cn1)CN(Cc1noc(c1)c1ccccc1)C)N(C)C
• Canonical SMILES: CN(Cc1cnc(nc1)N(C)C)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-22(2)18-19-10-14(11-20-18)12-23(3)13-16-9-17(24-21-16)15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3
• InChIKey: AZHHSMBYXIIGJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}methyl)pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}methyl)pyrimidin-2-amine
• 别名: N,N-dimethyl-5-({methyl[(5-phenylisoxazol-3-yl)methyl]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): 1.5469639
• LogD (pH = 7.4): 2.4723873
• Log P: 2.515679
• 摩尔折射率: 96.1857 cm^3
• 极化性: 36.9491 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.66
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6