6-(piperidin-3-yl)-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 741835
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(cc(ncn1)C1CNCCC1)N(Cc1cnccc1)CC=C
• Canonical SMILES: C=CCN(c1ncnc(c1)C1CCCNC1)Cc1cccnc1
• InChI: InChI=1S/C18H23N5/c1-2-9-23(13-15-5-3-7-19-11-15)18-10-17(21-14-22-18)16-6-4-8-20-12-16/h2-3,5,7,10-11,14,16,20H,1,4,6,8-9,12-13H2
• InChIKey: LWVVJCFKNKXUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(piperidin-3-yl)-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: 6-(piperidin-3-yl)-N-(prop-2-en-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
• 别名: N-allyl-6-piperidin-3-yl-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.89436036
• LogD (pH = 7.4): 0.15478508
• Log P: 2.3811429
• 摩尔折射率: 93.9519 cm^3
• 极化性: 35.424587 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.08
• LOG S: -0.93
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6