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

• ChemBase编号: 564787
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: n1c(c(cnc1N)C)NCCCCCN1CCOCC1
• Canonical SMILES: Nc1ncc(c(n1)NCCCCCN1CCOCC1)C
• InChI: InChI=1S/C14H25N5O/c1-12-11-17-14(15)18-13(12)16-5-3-2-4-6-19-7-9-20-10-8-19/h11H,2-10H2,1H3,(H3,15,16,17,18)
• InChIKey: OPGBSKLKHCPVQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.648363
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1850858
• LogD (pH = 7.4): 0.60272115
• Log P: 1.3022877
• 摩尔折射率: 84.1218 cm^3
• 极化性: 30.646189 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