N2,6-dimethyl-N4-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 378408
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNc1nc(nc(c1)C)NC)C
• Canonical SMILES: CNc1nc(NCc2cc(C)cc3c2[nH]c(c3C)C)cc(n1)C
• InChI: InChI=1S/C18H23N5/c1-10-6-14(17-15(7-10)12(3)13(4)22-17)9-20-16-8-11(2)21-18(19-5)23-16/h6-8,22H,9H2,1-5H3,(H2,19,20,21,23)
• InChIKey: GWZDLMYWDDUWBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,6-dimethyl-N4-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2,6-dimethyl-N4-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~2~,6-dimethyl-N~4~-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.892368
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6241975
• LogD (pH = 7.4): 2.8029504
• Log P: 3.4495447
• 摩尔折射率: 98.8921 cm^3
• 极化性: 36.36902 Å^3
• 极化表面积: 65.63 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: 2
• 质子供体: 3
• Log P: 2.89
• LOG S: -3.92
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4