2-amino-4-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 384083
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C[C@H](NC(=O)c2c(nc(nc2)N)C)[C@H](C1)CCC)C1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cnc(nc1C)N)C1CCOCC1
• InChI: InChI=1S/C18H29N5O2/c1-3-4-13-10-23(14-5-7-25-8-6-14)11-16(13)22-17(24)15-9-20-18(19)21-12(15)2/h9,13-14,16H,3-8,10-11H2,1-2H3,(H,22,24)(H2,19,20,21)/t13-,16-/m0/s1
• InChIKey: NHXUQODVFUVJTA-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-4-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]pyrimidine-5-carboxamide
• 别名: 2-amino-4-methyl-N-[(3R*,4S*)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.21605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8909678
• LogD (pH = 7.4): -1.4040405
• Log P: 0.40177542
• 摩尔折射率: 98.6149 cm^3
• 极化性: 37.156742 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.12
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5