N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide

• ChemBase编号: 836139
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(N2C[C@H](NC(=O)C3(C#N)CCOCC3)[C@H](C2)CCC)nc(ccn1)N
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(C#N)CCOCC1)c1nccc(n1)N
• InChI: InChI=1S/C18H26N6O2/c1-2-3-13-10-24(17-21-7-4-15(20)23-17)11-14(13)22-16(25)18(12-19)5-8-26-9-6-18/h4,7,13-14H,2-3,5-6,8-11H2,1H3,(H,22,25)(H2,20,21,23)/t13-,14-/m0/s1
• InChIKey: CWNXCMKTFMXVKZ-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide
• 别名: N-[(3R*,4S*)-1-(4-amino-2-pyrimidinyl)-4-propyl-3-pyrrolidinyl]-4-cyanotetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.501078
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.09009279
• LogD (pH = 7.4): 0.9811637
• Log P: 1.167284
• 摩尔折射率: 99.6376 cm^3
• 极化性: 36.92993 Å^3
• 极化表面积: 117.16 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: 1.25
• LOG S: -3.15
• 极化表面积: 117.16 Å^2
• 可自由旋转的化学键: 5