6-methyl-N-[2-methyl-1-(pyridin-3-yl)propyl]-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 728237
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nc(NC(c2cnccc2)C(C)C)cc(n1)C)N1CCOCC1
• Canonical SMILES: CC(C(c1cccnc1)Nc1cc(C)nc(n1)N1CCOCC1)C
• InChI: InChI=1S/C18H25N5O/c1-13(2)17(15-5-4-6-19-12-15)21-16-11-14(3)20-18(22-16)23-7-9-24-10-8-23/h4-6,11-13,17H,7-10H2,1-3H3,(H,20,21,22)
• InChIKey: YLDRGZJPXOIREN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[2-methyl-1-(pyridin-3-yl)propyl]-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 6-methyl-N-[2-methyl-1-(pyridin-3-yl)propyl]-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: 6-methyl-N-(2-methyl-1-pyridin-3-ylpropyl)-2-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.338028
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.82368654
• LogD (pH = 7.4): 2.1883693
• Log P: 2.6275415
• 摩尔折射率: 97.1403 cm^3
• 极化性: 35.964203 Å^3
• 极化表面积: 63.17 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.63
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5