2-methyl-2-[4-(morpholin-4-yl)-2-{[2-(morpholin-4-yl)ethyl]amino}pyrimidin-5-yl]propanoic acid

• ChemBase编号: 480447
• 分子式: C18H29N5O4
• 平均质量: 379.45396
• 单一同位素质量: 379.22195443
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCCN1CCOCC1)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)NCCN1CCOCC1)(C)C
• InChI: InChI=1S/C18H29N5O4/c1-18(2,16(24)25)14-13-20-17(19-3-4-22-5-9-26-10-6-22)21-15(14)23-7-11-27-12-8-23/h13H,3-12H2,1-2H3,(H,24,25)(H,19,20,21)
• InChIKey: JGJQTICBGGXZTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[4-(morpholin-4-yl)-2-{[2-(morpholin-4-yl)ethyl]amino}pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 2-methyl-2-[4-(morpholin-4-yl)-2-{[2-(morpholin-4-yl)ethyl]amino}pyrimidin-5-yl]propanoic acid
• 别名: 2-methyl-2-{4-morpholin-4-yl-2-[(2-morpholin-4-ylethyl)amino]pyrimidin-5-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.4542267
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -1.2273245
• LogD (pH = 7.4): -1.638329
• Log P: -1.0333728
• 摩尔折射率: 104.1554 cm^3
• 极化性: 38.63171 Å^3
• 极化表面积: 100.05 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: 7
• 质子供体: 2
• Log P: -0.9
• LOG S: -3.27
• 极化表面积: 100.05 Å^2
• 可自由旋转的化学键: 7