N,N,4-trimethyl-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 469516
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(C(=O)N2CCN(CC2)C/C=C/c2ccccc2)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C21H27N5O/c1-17-19(16-22-21(23-17)24(2)3)20(27)26-14-12-25(13-15-26)11-7-10-18-8-5-4-6-9-18/h4-10,16H,11-15H2,1-3H3/b10-7+
• InChIKey: OYRSBAKPGLTBKU-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyrimidin-2-amine
• 别名: N,N,4-trimethyl-5-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}carbonyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.589895
• LogD (pH = 7.4): 2.4147599
• Log P: 2.4474363
• 摩尔折射率: 111.5415 cm^3
• 极化性: 41.077324 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.94
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5