N,N,5-trimethyl-2-[4-(2-propoxyethyl)piperazin-1-yl]pyrimidin-4-amine

• ChemBase编号: 575049
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: n1c(N2CCN(CC2)CCOCCC)ncc(c1N(C)C)C
• Canonical SMILES: CCCOCCN1CCN(CC1)c1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C16H29N5O/c1-5-11-22-12-10-20-6-8-21(9-7-20)16-17-13-14(2)15(18-16)19(3)4/h13H,5-12H2,1-4H3
• InChIKey: ACMGXCZSFHAPHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,5-trimethyl-2-[4-(2-propoxyethyl)piperazin-1-yl]pyrimidin-4-amine
• IUPAC传统名: N,N,5-trimethyl-2-[4-(2-propoxyethyl)piperazin-1-yl]pyrimidin-4-amine
• 别名: N,N,5-trimethyl-2-[4-(2-propoxyethyl)piperazin-1-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5702203
• LogD (pH = 7.4): 2.5170085
• Log P: 2.7319624
• 摩尔折射率: 93.2464 cm^3
• 极化性: 34.3247 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.42
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7