N,2-dimethyl-6-(propan-2-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 483646
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nc(nc(c1)C(C)C)C)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C18H21N5O/c1-12(2)16-10-18(21-13(3)20-16)23(4)11-15-9-17(22-24-15)14-5-7-19-8-6-14/h5-10,12H,11H2,1-4H3
• InChIKey: HLSMTKJKKNPLKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-6-(propan-2-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-N,2-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine
• 别名: 6-isopropyl-N,2-dimethyl-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4801083
• LogD (pH = 7.4): 3.5741699
• Log P: 3.6448371
• 摩尔折射率: 94.4211 cm^3
• 极化性: 36.19862 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.16
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5