N4,N4,N6-trimethyl-N6-(quinolin-2-ylmethyl)pyrimidine-4,6-diamine

• ChemBase编号: 402488
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(cc(ncn1)N(C)C)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CN(c1ncnc(c1)N(C)C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C17H19N5/c1-21(2)16-10-17(19-12-18-16)22(3)11-14-9-8-13-6-4-5-7-15(13)20-14/h4-10,12H,11H2,1-3H3
• InChIKey: LIJZTSRMEDIISK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,N6-trimethyl-N6-(quinolin-2-ylmethyl)pyrimidine-4,6-diamine
• IUPAC传统名: N4,N4,N6-trimethyl-N6-(quinolin-2-ylmethyl)pyrimidine-4,6-diamine
• 别名: N,N,N'-trimethyl-N'-(quinolin-2-ylmethyl)pyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0643997
• LogD (pH = 7.4): 3.2893164
• Log P: 3.4183378
• 摩尔折射率: 90.2182 cm^3
• 极化性: 34.412075 Å^3
• 极化表面积: 45.15 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: 3.15
• LOG S: -4.03
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4