6-methoxy-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 405983
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: N1(C(CNc2ncnc(c2)OC)c2cnccc2)CCCC1
• Canonical SMILES: COc1ncnc(c1)NCC(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C16H21N5O/c1-22-16-9-15(19-12-20-16)18-11-14(21-7-2-3-8-21)13-5-4-6-17-10-13/h4-6,9-10,12,14H,2-3,7-8,11H2,1H3,(H,18,19,20)
• InChIKey: URGRMVWJVQDXGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]pyrimidin-4-amine
• 别名: 6-methoxy-N-(2-pyridin-3-yl-2-pyrrolidin-1-ylethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.535275
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0861081
• LogD (pH = 7.4): 0.71458554
• Log P: 1.5447671
• 摩尔折射率: 87.6923 cm^3
• 极化性: 32.732998 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -1.08
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6