6-ethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidin-4-amine

• ChemBase编号: 692766
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: n1c(cc(nc1)CC)NCc1cc(CN2CCCC2)ccc1
• Canonical SMILES: CCc1ncnc(c1)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C18H24N4/c1-2-17-11-18(21-14-20-17)19-12-15-6-5-7-16(10-15)13-22-8-3-4-9-22/h5-7,10-11,14H,2-4,8-9,12-13H2,1H3,(H,19,20,21)
• InChIKey: HIBRAJQGSZNVLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}pyrimidin-4-amine
• 别名: 6-ethyl-N-[3-(pyrrolidin-1-ylmethyl)benzyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.030169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.810606
• LogD (pH = 7.4): 1.1386998
• Log P: 3.0205445
• 摩尔折射率: 93.1443 cm^3
• 极化性: 34.73208 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -2.95
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6