N4,N4,5-trimethyl-N2-[2-(morpholin-4-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 469250
• 分子式: C13H23N5O
• 平均质量: 265.35462
• 单一同位素质量: 265.19026038
• SMILES: n1c(c(cnc1NCCN1CCOCC1)C)N(C)C
• Canonical SMILES: CN(c1nc(NCCN2CCOCC2)ncc1C)C
• InChI: InChI=1S/C13H23N5O/c1-11-10-15-13(16-12(11)17(2)3)14-4-5-18-6-8-19-9-7-18/h10H,4-9H2,1-3H3,(H,14,15,16)
• InChIKey: SDHFUHXOKHOLDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,5-trimethyl-N2-[2-(morpholin-4-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4,5-trimethyl-N2-[2-(morpholin-4-yl)ethyl]pyrimidine-2,4-diamine
• 别名: N~4~,N~4~,5-trimethyl-N~2~-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.113647
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.28994882
• LogD (pH = 7.4): 1.1612241
• Log P: 1.2173665
• 摩尔折射率: 79.739 cm^3
• 极化性: 28.806742 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -1.94
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5