4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}-N,N,6-trimethylpyrimidin-2-amine

• ChemBase编号: 770374
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1c(nc(cc1N1CCC(NCC2OCCOC2)CC1)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1CCC(CC1)NCC1COCCO1
• InChI: InChI=1S/C17H29N5O2/c1-13-10-16(20-17(19-13)21(2)3)22-6-4-14(5-7-22)18-11-15-12-23-8-9-24-15/h10,14-15,18H,4-9,11-12H2,1-3H3
• InChIKey: LJSULGNZVGMTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}-N,N,6-trimethylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}-N,N,6-trimethylpyrimidin-2-amine
• 别名: 4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}-N,N,6-trimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.8487732
• LogD (pH = 7.4): -1.6437782
• Log P: 1.1084862
• 摩尔折射率: 96.3751 cm^3
• 极化性: 36.142616 Å^3
• 极化表面积: 62.75 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: 1.43
• LOG S: -1.86
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 5