N4,N4-dimethyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine-2,4-diamine

• ChemBase编号: 846829
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1c(cc(nc1N)c1cc(C(N2CCCC2)C)ccc1)N(C)C
• Canonical SMILES: Nc1nc(cc(n1)c1cccc(c1)C(N1CCCC1)C)N(C)C
• InChI: InChI=1S/C18H25N5/c1-13(23-9-4-5-10-23)14-7-6-8-15(11-14)16-12-17(22(2)3)21-18(19)20-16/h6-8,11-13H,4-5,9-10H2,1-3H3,(H2,19,20,21)
• InChIKey: VLZCASFANNVUTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4-dimethyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4-dimethyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidine-2,4-diamine
• 别名: N~4~,N~4~-dimethyl-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.749561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1666365
• LogD (pH = 7.4): 1.126823
• Log P: 3.3989418
• 摩尔折射率: 97.3775 cm^3
• 极化性: 37.331314 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: 2.92
• LOG S: -2.96
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4