2-amino-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 595332
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1(C(=O)NCC2CN(CC2)CCOC)c(nc(nc1)N)C
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C14H23N5O2/c1-10-12(8-17-14(15)18-10)13(20)16-7-11-3-4-19(9-11)5-6-21-2/h8,11H,3-7,9H2,1-2H3,(H,16,20)(H2,15,17,18)
• InChIKey: KMLZHOXVLRJZIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide
• 别名: 2-amino-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.128563
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.0123806
• LogD (pH = 7.4): -2.3775654
• Log P: -0.8572985
• 摩尔折射率: 82.5481 cm^3
• 极化性: 30.535275 Å^3
• 极化表面积: 93.37 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: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.31
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6