N4-[2-methoxy-2-(thiophen-2-yl)ethyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 754671
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: n1c(cc(nc1N)NCC(c1sccc1)OC)N1CCOCC1
• Canonical SMILES: COC(c1cccs1)CNc1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C15H21N5O2S/c1-21-11(12-3-2-8-23-12)10-17-13-9-14(19-15(16)18-13)20-4-6-22-7-5-20/h2-3,8-9,11H,4-7,10H2,1H3,(H3,16,17,18,19)
• InChIKey: OPJBNQSIQCLKCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-methoxy-2-(thiophen-2-yl)ethyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-methoxy-2-(thiophen-2-yl)ethyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-[2-methoxy-2-(2-thienyl)ethyl]-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.042236
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.74528044
• LogD (pH = 7.4): 1.9695109
• Log P: 2.1009781
• 摩尔折射率: 93.9088 cm^3
• 极化性: 33.799885 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.61
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 6