N,N-dimethyl-5-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 671350
• 分子式: C19H34N6
• 平均质量: 346.51346
• 单一同位素质量: 346.28449512
• SMILES: c1(ncc(CN2CCC(C(N3CCN(CC3)C)C)CC2)cn1)N(C)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1cnc(nc1)N(C)C)C
• InChI: InChI=1S/C19H34N6/c1-16(25-11-9-23(4)10-12-25)18-5-7-24(8-6-18)15-17-13-20-19(21-14-17)22(2)3/h13-14,16,18H,5-12,15H2,1-4H3
• InChIKey: DTPXXYWJUJKAEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• 别名: N,N-dimethyl-5-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}methyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.0538545
• LogD (pH = 7.4): -1.118663
• Log P: 1.5290636
• 摩尔折射率: 106.3776 cm^3
• 极化性: 40.428345 Å^3
• 极化表面积: 38.74 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: 0
• Log P: 0.89
• LOG S: -1.48
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 5