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

• ChemBase编号: 702362
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: N1(c2nc(ncc2)N)C[C@@H]([C@@H](NC(=O)C2(C#N)CCOCC2)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1(CCOCC1)C#N)c1ccnc(n1)N)C
• InChI: InChI=1S/C18H26N6O2/c1-12(2)13-9-24(15-3-6-21-17(20)23-15)10-14(13)22-16(25)18(11-19)4-7-26-8-5-18/h3,6,12-14H,4-5,7-10H2,1-2H3,(H,22,25)(H2,20,21,23)/t13-,14+/m1/s1
• InChIKey: DRONGIQDVSGHIX-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.501067
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.30214092
• LogD (pH = 7.4): 0.76358926
• Log P: 1.0097345
• 摩尔折射率: 99.5852 cm^3
• 极化性: 36.929756 Å^3
• 极化表面积: 117.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.82
• 极化表面积: 117.16 Å^2
• 可自由旋转的化学键: 4