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

• ChemBase编号: 542851
• 分子式: C17H30N6
• 平均质量: 318.4603
• 单一同位素质量: 318.25319499
• SMILES: n1c(nc(cc1N1CCC(C2CCN(CC2)C)CC1)N)N(C)C
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)c1cc(N)nc(n1)N(C)C
• InChI: InChI=1S/C17H30N6/c1-21(2)17-19-15(18)12-16(20-17)23-10-6-14(7-11-23)13-4-8-22(3)9-5-13/h12-14H,4-11H2,1-3H3,(H2,18,19,20)
• InChIKey: FTWIPRORNPNHGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-6-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-6-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-6-(1'-methyl-4,4'-bipiperidin-1-yl)-2,4-pyrimidinediamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1688654
• LogD (pH = 7.4): 0.48699895
• Log P: 2.416675
• 摩尔折射率: 99.218 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.26
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 3