6-ethyl-N4-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 615461
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1c(c(c(nc1N)CC)C)NCC1CN(Cc2occc2)CCC1
• Canonical SMILES: CCc1nc(N)nc(c1C)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H27N5O/c1-3-16-13(2)17(22-18(19)21-16)20-10-14-6-4-8-23(11-14)12-15-7-5-9-24-15/h5,7,9,14H,3-4,6,8,10-12H2,1-2H3,(H3,19,20,21,22)
• InChIKey: AXUSTZQPSGRFFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N4-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-N4-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-5-methylpyrimidine-2,4-diamine
• 别名: 6-ethyl-N~4~-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.806623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9623306
• LogD (pH = 7.4): 1.070556
• Log P: 2.6258419
• 摩尔折射率: 99.3094 cm^3
• 极化性: 36.32801 Å^3
• 极化表面积: 80.21 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: 3.42
• LOG S: -3.29
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 6