N,N-dimethyl-6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrazin-2-amine

• ChemBase编号: 609634
• 分子式: C16H23N5S
• 平均质量: 317.45232
• 单一同位素质量: 317.16741676
• SMILES: n1c(N2CCN(Cc3sccc3)CCC2)cncc1N(C)C
• Canonical SMILES: CN(c1cncc(n1)N1CCCN(CC1)Cc1cccs1)C
• InChI: InChI=1S/C16H23N5S/c1-19(2)15-11-17-12-16(18-15)21-7-4-6-20(8-9-21)13-14-5-3-10-22-14/h3,5,10-12H,4,6-9,13H2,1-2H3
• InChIKey: JOGZMNWIBWEVCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrazin-2-amine
• IUPAC传统名: N,N-dimethyl-6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrazin-2-amine
• 别名: N,N-dimethyl-6-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]-2-pyrazinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.41473606
• LogD (pH = 7.4): 1.3308257
• Log P: 2.4873376
• 摩尔折射率: 93.6464 cm^3
• 极化性: 34.588787 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: 3.12
• LOG S: -3.17
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4