2-{2-[(1-ethylpyrrolidin-3-yl)amino]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid

• ChemBase编号: 852809
• 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)NC1CN(CC1)CC)N1CCOCC1
• Canonical SMILES: CCN1CCC(C1)Nc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H29N5O3/c1-4-22-6-5-13(12-22)20-17-19-11-14(18(2,3)16(24)25)15(21-17)23-7-9-26-10-8-23/h11,13H,4-10,12H2,1-3H3,(H,24,25)(H,19,20,21)
• InChIKey: CJWRSWQTSYRUSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4392102
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.3204525
• LogD (pH = 7.4): -1.0028797
• Log P: -0.99570936
• 摩尔折射率: 102.3961 cm^3
• 极化性: 37.90528 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.99
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 6