N,4-dimethyl-6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyrimidin-2-amine

• ChemBase编号: 771109
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: n1c(nc(cc1c1cc(C(N2CCCC2)C)ccc1)C)NC
• Canonical SMILES: CNc1nc(C)cc(n1)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C18H24N4/c1-13-11-17(21-18(19-3)20-13)16-8-6-7-15(12-16)14(2)22-9-4-5-10-22/h6-8,11-12,14H,4-5,9-10H2,1-3H3,(H,19,20,21)
• InChIKey: NDWXBPBJFOIOTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.701017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32973567
• LogD (pH = 7.4): 0.93620646
• Log P: 3.1295147
• 摩尔折射率: 92.7203 cm^3
• 极化性: 36.139053 Å^3
• 极化表面积: 41.05 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: 2.76
• LOG S: -2.71
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4