methyl({[2-(propan-2-yl)pyrimidin-4-yl]methyl})(pyrazin-2-ylmethyl)amine

• ChemBase编号: 399645
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: n1c(nccc1CN(Cc1nccnc1)C)C(C)C
• Canonical SMILES: CN(Cc1cnccn1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C14H19N5/c1-11(2)14-17-5-4-12(18-14)9-19(3)10-13-8-15-6-7-16-13/h4-8,11H,9-10H2,1-3H3
• InChIKey: XTBIMWQWJCFFNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(propan-2-yl)pyrimidin-4-yl]methyl})(pyrazin-2-ylmethyl)amine
• IUPAC传统名: [(2-isopropylpyrimidin-4-yl)methyl](methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-(2-isopropylpyrimidin-4-yl)-N-methyl-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1246793
• LogD (pH = 7.4): 1.2470566
• Log P: 1.2488627
• 摩尔折射率: 74.3452 cm^3
• 极化性: 28.832108 Å^3
• 极化表面积: 54.8 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: -0.04
• LOG S: -1.34
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5