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

• ChemBase编号: 730984
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)(C1(COC)CCC1)N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1cnc(nc1)N
• Canonical SMILES: COCC1(CCC1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cnc(nc1)N
• InChI: InChI=1S/C19H29N5O2/c1-26-12-19(5-2-6-19)17(25)23-16-11-24(10-15(16)14-3-4-14)9-13-7-21-18(20)22-8-13/h7-8,14-16H,2-6,9-12H2,1H3,(H,23,25)(H2,20,21,22)/t15-,16+/m1/s1
• InChIKey: SFYMASLVXPDMFL-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]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-{(3R*,4S*)-1-[(2-amino-5-pyrimidinyl)methyl]-4-cyclopropyl-3-pyrrolidinyl}-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.173785
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4400913
• LogD (pH = 7.4): 0.25279057
• Log P: 0.7009769
• 摩尔折射率: 100.6625 cm^3
• 极化性: 38.554317 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.82
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7