6-amino-5-{[2-(morpholin-4-yl)ethyl]amino}-1-propyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 232692
• 分子式: C13H23N5O3
• 平均质量: 297.35342
• 单一同位素质量: 297.18008962
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCCN1CCOCC1)N)CCC
• Canonical SMILES: CCCn1c(N)c(NCCN2CCOCC2)c(=O)[nH]c1=O
• InChI: InChI=1S/C13H23N5O3/c1-2-4-18-11(14)10(12(19)16-13(18)20)15-3-5-17-6-8-21-9-7-17/h15H,2-9,14H2,1H3,(H,16,19,20)
• InChIKey: CDJFAUMDUMUUDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-5-{[2-(morpholin-4-yl)ethyl]amino}-1-propyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-amino-5-{[2-(morpholin-4-yl)ethyl]amino}-1-propyl-3H-pyrimidine-2,4-dione
• 别名: 6-amino-5-[(2-morpholin-4-ylethyl)amino]-1-propylpyrimidine-2,4(1H,3H)-dione

登记号

• MDL号: MFCD04623506
• PubChem SID: 164288602
• PubChem CID: 2398060

理论计算性质

• Acid pKa: 9.732019
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.479763
• LogD (pH = 7.4): -0.9215894
• Log P: -0.9047647
• 摩尔折射率: 88.5677 cm^3
• 极化性: 29.958418 Å^3
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 153 - 155°C
• 疏水性(logP): -0.136

产品相关信息

• 纯度: 95%