4-amino-2-{3-[1-(dimethylamino)ethyl]phenyl}pyrimidine-5-carbonitrile

• ChemBase编号: 626730
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: n1c(ncc(c1N)C#N)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: N#Cc1cnc(nc1N)c1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C15H17N5/c1-10(20(2)3)11-5-4-6-12(7-11)15-18-9-13(8-16)14(17)19-15/h4-7,9-10H,1-3H3,(H2,17,18,19)
• InChIKey: GMKYQLYLDVMGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-{3-[1-(dimethylamino)ethyl]phenyl}pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-{3-[1-(dimethylamino)ethyl]phenyl}pyrimidine-5-carbonitrile
• 别名: 4-amino-2-{3-[1-(dimethylamino)ethyl]phenyl}pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.343082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9319722
• LogD (pH = 7.4): 0.63323724
• Log P: 2.439813
• 摩尔折射率: 91.8304 cm^3
• 极化性: 30.686434 Å^3
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.65
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 3