2-{[(2-methylphenyl)methyl]sulfanyl}-N4-[2-(morpholin-4-yl)ethyl]pyrimidine-4,6-diamine

• ChemBase编号: 847941
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1c(nc(cc1NCCN1CCOCC1)N)SCc1c(C)cccc1
• Canonical SMILES: Nc1cc(NCCN2CCOCC2)nc(n1)SCc1ccccc1C
• InChI: InChI=1S/C18H25N5OS/c1-14-4-2-3-5-15(14)13-25-18-21-16(19)12-17(22-18)20-6-7-23-8-10-24-11-9-23/h2-5,12H,6-11,13H2,1H3,(H3,19,20,21,22)
• InChIKey: DNHGLKHMXBWUQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methylphenyl)methyl]sulfanyl}-N4-[2-(morpholin-4-yl)ethyl]pyrimidine-4,6-diamine
• IUPAC传统名: 2-{[(2-methylphenyl)methyl]sulfanyl}-N4-[2-(morpholin-4-yl)ethyl]pyrimidine-4,6-diamine
• 别名: 2-[(2-methylbenzyl)thio]-N-(2-morpholin-4-ylethyl)pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 19.903557
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9311981
• LogD (pH = 7.4): 2.8021295
• Log P: 3.1237664
• 摩尔折射率: 107.745 cm^3
• 极化性: 39.6251 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.0
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7