N2,N2-dimethyl-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine-2,4-diamine

• ChemBase编号: 376720
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(nc(cc(n1)c1ccc(C(N2CCCC2)C)cc1)N)N(C)C
• Canonical SMILES: Nc1nc(nc(c1)c1ccc(cc1)C(N1CCCC1)C)N(C)C
• InChI: InChI=1S/C18H25N5/c1-13(23-10-4-5-11-23)14-6-8-15(9-7-14)16-12-17(19)21-18(20-16)22(2)3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H2,19,20,21)
• InChIKey: MLXCXOIXCAHWEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-6-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1498687
• LogD (pH = 7.4): 0.95472723
• Log P: 3.3989418
• 摩尔折射率: 97.3775 cm^3
• 极化性: 37.33117 Å^3
• 极化表面积: 58.28 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: 1
• Log P: 3.1
• LOG S: -3.11
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4