N-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 569135
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1c(N2C[C@H](NC(=O)C3CCOCC3)[C@H](C2)CCC)cc(nc1N)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H29N5O2/c1-3-4-14-10-23(16-9-12(2)20-18(19)22-16)11-15(14)21-17(24)13-5-7-25-8-6-13/h9,13-15H,3-8,10-11H2,1-2H3,(H,21,24)(H2,19,20,22)/t14-,15-/m0/s1
• InChIKey: ZZBDYLFRXCMHQW-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-[(3R*,4S*)-1-(2-amino-6-methyl-4-pyrimidinyl)-4-propyl-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.343836
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.34626153
• LogD (pH = 7.4): 0.7977973
• Log P: 1.4929985
• 摩尔折射率: 99.0316 cm^3
• 极化性: 36.98288 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: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.42
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5