N,N-dimethyl-5-[(2-methyl-4-phenylpiperazin-1-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 772241
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(ncc(CN2C(CN(CC2)c2ccccc2)C)cn1)N(C)C
• Canonical SMILES: CC1CN(CCN1Cc1cnc(nc1)N(C)C)c1ccccc1
• InChI: InChI=1S/C18H25N5/c1-15-13-23(17-7-5-4-6-8-17)10-9-22(15)14-16-11-19-18(20-12-16)21(2)3/h4-8,11-12,15H,9-10,13-14H2,1-3H3
• InChIKey: LXXYELVHJLDZRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[(2-methyl-4-phenylpiperazin-1-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-[(2-methyl-4-phenylpiperazin-1-yl)methyl]pyrimidin-2-amine
• 别名: N,N-dimethyl-5-[(2-methyl-4-phenylpiperazin-1-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1559643
• LogD (pH = 7.4): 2.6886895
• Log P: 2.932777
• 摩尔折射率: 96.607 cm^3
• 极化性: 35.94943 Å^3
• 极化表面积: 35.5 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: 0
• Log P: 2.64
• LOG S: -2.72
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4