N,N-dimethyl-5-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 655714
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(ncc(CN2CCN(CCC2)CCCc2ccccc2)cn1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)CN1CCCN(CC1)CCCc1ccccc1)C
• InChI: InChI=1S/C21H31N5/c1-24(2)21-22-16-20(17-23-21)18-26-13-7-12-25(14-15-26)11-6-10-19-8-4-3-5-9-19/h3-5,8-9,16-17H,6-7,10-15,18H2,1-2H3
• InChIKey: MFRUKTQOEOIOAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl}pyrimidin-2-amine
• 别名: N,N-dimethyl-5-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.26159167
• LogD (pH = 7.4): 1.1149858
• Log P: 3.1427443
• 摩尔折射率: 110.5237 cm^3
• 极化性: 41.80134 Å^3
• 极化表面积: 35.5 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: 3.03
• LOG S: -3.36
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7