N,N-dimethyl-6-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase编号: 471082
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: c1(N2CC(CN3CCCCC3)CCC2)cc(ncn1)N(C)C
• Canonical SMILES: CN(c1ncnc(c1)N1CCCC(C1)CN1CCCCC1)C
• InChI: InChI=1S/C17H29N5/c1-20(2)16-11-17(19-14-18-16)22-10-6-7-15(13-22)12-21-8-4-3-5-9-21/h11,14-15H,3-10,12-13H2,1-2H3
• InChIKey: XURNRAONJQDPLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8127362
• LogD (pH = 7.4): 0.51692563
• Log P: 2.834068
• 摩尔折射率: 94.5188 cm^3
• 极化性: 34.818764 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.28
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4