N-[(3R,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase编号: 493406
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1)Cc1cnc(nc1)N
• Canonical SMILES: O=C(C1CCOCC1)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cnc(nc1)N
• InChI: InChI=1S/C18H27N5O2/c19-18-20-7-12(8-21-18)9-23-10-15(13-1-2-13)16(11-23)22-17(24)14-3-5-25-6-4-14/h7-8,13-16H,1-6,9-11H2,(H,22,24)(H2,19,20,21)/t15-,16+/m1/s1
• InChIKey: JSJTYWMQUQIRPB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]oxane-4-carboxamide
• 别名: N-{(3R*,4S*)-1-[(2-amino-5-pyrimidinyl)methyl]-4-cyclopropyl-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.209723
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.203591
• LogD (pH = 7.4): -0.4977936
• Log P: -0.020751836
• 摩尔折射率: 96.3861 cm^3
• 极化性: 36.717323 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: -0.78
• LOG S: -2.36
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5