methyl({[2-(propan-2-yl)pyrimidin-4-yl]methyl}){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 553252
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(cc(o1)CN(Cc1nc(ncc1)C(C)C)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccccn1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C18H21N5O/c1-13(2)18-20-9-7-14(21-18)11-23(3)12-15-10-17(22-24-15)16-6-4-5-8-19-16/h4-10,13H,11-12H2,1-3H3
• InChIKey: GYRKEDJLBFFOIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(propan-2-yl)pyrimidin-4-yl]methyl}){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(2-isopropylpyrimidin-4-yl)methyl](methyl){[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-(2-isopropylpyrimidin-4-yl)-N-methyl-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3439908
• LogD (pH = 7.4): 3.068971
• Log P: 3.0935345
• 摩尔折射率: 92.736 cm^3
• 极化性: 36.68 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 0.58
• LOG S: -1.05
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6