2-methyl-2-[4-(morpholin-4-yl)-2-{[2-(pyrrolidin-1-yl)ethyl]amino}pyrimidin-5-yl]propanoic acid

• ChemBase编号: 749230
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCCN1CCCC1)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)NCCN1CCCC1)(C)C
• InChI: InChI=1S/C18H29N5O3/c1-18(2,16(24)25)14-13-20-17(19-5-8-22-6-3-4-7-22)21-15(14)23-9-11-26-12-10-23/h13H,3-12H2,1-2H3,(H,24,25)(H,19,20,21)
• InChIKey: PUBRQWDVIPMFRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[4-(morpholin-4-yl)-2-{[2-(pyrrolidin-1-yl)ethyl]amino}pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 2-methyl-2-[4-(morpholin-4-yl)-2-{[2-(pyrrolidin-1-yl)ethyl]amino}pyrimidin-5-yl]propanoic acid
• 别名: 2-methyl-2-{4-morpholin-4-yl-2-[(2-pyrrolidin-1-ylethyl)amino]pyrimidin-5-yl}propanoic acid

理论计算性质

Provided by Chembridge

• Log P: 0.19
• LOG S: -4.08
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 102.6219 cm^3
• 极化性: 37.905357 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.4531505
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.2400678
• LogD (pH = 7.4): -0.90006703
• Log P: -0.89604133