N2,N2,N4,5,6-pentamethyl-N4-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 555671
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(c(c(nc1N(C)C)C)C)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(c1nc(nc(c1C)C)N(C)C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C18H22N6O/c1-12-13(2)20-18(23(3)4)21-17(12)24(5)11-15-10-16(22-25-15)14-6-8-19-9-7-14/h6-10H,11H2,1-5H3
• InChIKey: FWFIVJUBMKRLPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4,5,6-pentamethyl-N4-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,N4,5,6-pentamethyl-N4-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,N~4~,5,6-pentamethyl-N~4~-[(3-pyridin-4-ylisoxazol-5-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3581418
• LogD (pH = 7.4): 2.6898787
• Log P: 3.0082812
• 摩尔折射率: 100.0111 cm^3
• 极化性: 37.335648 Å^3
• 极化表面积: 71.18 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: 2.97
• LOG S: -4.2
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5