5-butyl-6-methyl-N4-[3-(morpholin-4-yl)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 603490
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: n1c(c(c(nc1N)C)CCCC)NCCCN1CCOCC1
• Canonical SMILES: CCCCc1c(NCCCN2CCOCC2)nc(nc1C)N
• InChI: InChI=1S/C16H29N5O/c1-3-4-6-14-13(2)19-16(17)20-15(14)18-7-5-8-21-9-11-22-12-10-21/h3-12H2,1-2H3,(H3,17,18,19,20)
• InChIKey: PKUWJIGBJLDXPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-6-methyl-N4-[3-(morpholin-4-yl)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-butyl-6-methyl-N4-[3-(morpholin-4-yl)propyl]pyrimidine-2,4-diamine
• 别名: 5-butyl-6-methyl-N~4~-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.746008
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5790218
• LogD (pH = 7.4): 1.0610998
• Log P: 1.8054326
• 摩尔折射率: 93.2707 cm^3
• 极化性: 34.24742 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -2.04
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 8