N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}cyclohexanamine

• ChemBase编号: 758463
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: n1c(ncc(c1C)C(NC1CCCCC1)C)c1ccncc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC1CCCCC1
• InChI: InChI=1S/C18H24N4/c1-13(21-16-6-4-3-5-7-16)17-12-20-18(22-14(17)2)15-8-10-19-11-9-15/h8-13,16,21H,3-7H2,1-2H3
• InChIKey: MLYJAHMWLJYWLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}cyclohexanamine
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}cyclohexanamine
• 别名: N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}cyclohexanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2883356
• LogD (pH = 7.4): 0.89474475
• Log P: 2.9960442
• 摩尔折射率: 99.249 cm^3
• 极化性: 35.241417 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.54
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4