3-[2-amino-4-methyl-6-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)pyrimidin-5-yl]propanoic acid

• ChemBase编号: 648163
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n1c(c(c(nc1N)C)CCC(=O)O)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: OC(=O)CCc1c(NCC2(CCCCC2)N2CCOCC2)nc(nc1C)N
• InChI: InChI=1S/C19H31N5O3/c1-14-15(5-6-16(25)26)17(23-18(20)22-14)21-13-19(7-3-2-4-8-19)24-9-11-27-12-10-24/h2-13H2,1H3,(H,25,26)(H3,20,21,22,23)
• InChIKey: YUTRUWPHCOECCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-amino-4-methyl-6-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 3-[2-amino-4-methyl-6-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)pyrimidin-5-yl]propanoic acid
• 别名: 3-(2-amino-4-methyl-6-{[(1-morpholin-4-ylcyclohexyl)methyl]amino}pyrimidin-5-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.567616
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.2961707
• LogD (pH = 7.4): -0.8614102
• Log P: -0.8325603
• 摩尔折射率: 106.3735 cm^3
• 极化性: 39.666756 Å^3
• 极化表面积: 113.6 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: 6
• 质子供体: 3
• Log P: 2.02
• LOG S: -2.52
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 7