N4-methyl-6-(morpholin-4-yl)-N4-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 360932
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: n1c(cc(nc1N)N(Cc1cscc1)C)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N(Cc1cscc1)C
• InChI: InChI=1S/C14H19N5OS/c1-18(9-11-2-7-21-10-11)12-8-13(17-14(15)16-12)19-3-5-20-6-4-19/h2,7-8,10H,3-6,9H2,1H3,(H2,15,16,17)
• InChIKey: OPSJMRQKJIHBJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-6-(morpholin-4-yl)-N4-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-6-(morpholin-4-yl)-N4-(thiophen-3-ylmethyl)pyrimidine-2,4-diamine
• 别名: N~4~-methyl-6-morpholin-4-yl-N~4~-(3-thienylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.02172
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3410914
• LogD (pH = 7.4): 2.4918618
• Log P: 2.591013
• 摩尔折射率: 87.6458 cm^3
• 极化性: 31.238632 Å^3
• 极化表面积: 67.51 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: 2.56
• LOG S: -3.61
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4