6-methoxy-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidin-4-amine

• ChemBase编号: 688694
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(ncnc(c1)OC)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: COc1ncnc(c1)NC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C16H21N5O/c1-22-16-8-15(18-12-19-16)20-14-5-3-7-21(11-14)10-13-4-2-6-17-9-13/h2,4,6,8-9,12,14H,3,5,7,10-11H2,1H3,(H,18,19,20)
• InChIKey: PALNNWMOBXDZOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidin-4-amine
• 别名: 6-methoxy-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.151049
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.74438447
• LogD (pH = 7.4): 1.009041
• Log P: 1.5447671
• 摩尔折射率: 87.6923 cm^3
• 极化性: 32.733547 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -1.21
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5