2-methyl-2-[4-(morpholin-4-yl)-2-[(1-propylpyrrolidin-3-yl)amino]pyrimidin-5-yl]propanoic acid

• ChemBase编号: 723425
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NC1CN(CC1)CCC)N1CCOCC1
• Canonical SMILES: CCCN1CCC(C1)Nc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C19H31N5O3/c1-4-6-23-7-5-14(13-23)21-18-20-12-15(19(2,3)17(25)26)16(22-18)24-8-10-27-11-9-24/h12,14H,4-11,13H2,1-3H3,(H,25,26)(H,20,21,22)
• InChIKey: WMEVKHPVOIDZFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.43929
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.8095464
• LogD (pH = 7.4): -0.47521055
• Log P: -0.47683924
• 摩尔折射率: 106.9201 cm^3
• 极化性: 39.73957 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.61
• LOG S: -4.54
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 7