N2,N2-dimethyl-6-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidine-2,4-diamine

• ChemBase编号: 503551
• 分子式: C17H30N6
• 平均质量: 318.4603
• 单一同位素质量: 318.25319499
• SMILES: n1c(nc(cc1N1CCC(CN2CCCCC2)CC1)N)N(C)C
• Canonical SMILES: Nc1cc(nc(n1)N(C)C)N1CCC(CC1)CN1CCCCC1
• InChI: InChI=1S/C17H30N6/c1-21(2)17-19-15(18)12-16(20-17)23-10-6-14(7-11-23)13-22-8-4-3-5-9-22/h12,14H,3-11,13H2,1-2H3,(H2,18,19,20)
• InChIKey: JFPDBSHAUKYDBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-6-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-6-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-6-[4-(1-piperidinylmethyl)-1-piperidinyl]-2,4-pyrimidinediamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0632427
• LogD (pH = 7.4): -0.23195924
• Log P: 2.6423714
• 摩尔折射率: 99.264 cm^3
• 极化性: 35.957027 Å^3
• 极化表面积: 61.52 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: 1
• Log P: 3.46
• LOG S: -3.47
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4