N,N-dimethyl-3-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazin-2-amine

• ChemBase编号: 621208
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c1(c(c2cc(C(N3CCCC3)C)ccc2)nccn1)N(C)C
• Canonical SMILES: CC(c1cccc(c1)c1nccnc1N(C)C)N1CCCC1
• InChI: InChI=1S/C18H24N4/c1-14(22-11-4-5-12-22)15-7-6-8-16(13-15)17-18(21(2)3)20-10-9-19-17/h6-10,13-14H,4-5,11-12H2,1-3H3
• InChIKey: XCNLBWKQMFJSGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazin-2-amine
• IUPAC传统名: N,N-dimethyl-3-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrazin-2-amine
• 别名: N,N-dimethyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrazin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34037855
• LogD (pH = 7.4): 0.9671499
• Log P: 3.0372472
• 摩尔折射率: 91.753 cm^3
• 极化性: 36.21942 Å^3
• 极化表面积: 32.26 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: 3.47
• LOG S: -3.32
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4