6-methyl-N4-[5-(morpholin-4-yl)pentyl]pyrimidine-2,4-diamine

• ChemBase编号: 737647
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: n1c(nc(cc1NCCCCCN1CCOCC1)C)N
• Canonical SMILES: Cc1cc(NCCCCCN2CCOCC2)nc(n1)N
• InChI: InChI=1S/C14H25N5O/c1-12-11-13(18-14(15)17-12)16-5-3-2-4-6-19-7-9-20-10-8-19/h11H,2-10H2,1H3,(H3,15,16,17,18)
• InChIKey: WLHBAPBEHFTIBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-[5-(morpholin-4-yl)pentyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-[5-(morpholin-4-yl)pentyl]pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-(5-morpholin-4-ylpentyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.049105
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1467602
• LogD (pH = 7.4): -0.37091166
• Log P: 0.92023647
• 摩尔折射率: 83.6721 cm^3
• 极化性: 30.645115 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: 1.62
• LOG S: -0.95
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7