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

• ChemBase编号: 525684
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(onc(c1)C)CN(Cc1cnc(nc1)NCc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-14-8-17(24-22-14)13-23(2)12-16-10-20-18(21-11-16)19-9-15-6-4-3-5-7-15/h3-8,10-11H,9,12-13H2,1-2H3,(H,19,20,21)
• InChIKey: FZTCCBJIHSFBOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)pyrimidin-2-amine
• 别名: N-benzyl-5-({methyl[(3-methylisoxazol-5-yl)methyl]amino}methyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.624554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75378805
• LogD (pH = 7.4): 1.9232138
• Log P: 2.0075593
• 摩尔折射率: 96.541 cm^3
• 极化性: 35.493332 Å^3
• 极化表面积: 67.08 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: 1.95
• LOG S: -2.22
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 7