5-ethyl-N4-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 794356
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1c(c(cnc1N)CC)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: CCc1cnc(nc1NCC(c1cccnc1)N1CCCCC1)N
• InChI: InChI=1S/C18H26N6/c1-2-14-12-22-18(19)23-17(14)21-13-16(15-7-6-8-20-11-15)24-9-4-3-5-10-24/h6-8,11-12,16H,2-5,9-10,13H2,1H3,(H3,19,21,22,23)
• InChIKey: YULPDOXZJFAZBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-(2-piperidin-1-yl-2-pyridin-3-ylethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.583647
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.164146
• LogD (pH = 7.4): 1.4351257
• Log P: 2.3603997
• 摩尔折射率: 99.8052 cm^3
• 极化性: 36.800365 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -1.02
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 6