4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile

• ChemBase编号: 543176
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: N1(C(=O)C2(C#N)CCOCC2)C[C@@H]([C@H](C1)Nc1nc(ncc1)N)C1CC1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1C[C@@H]([C@H](C1)C1CC1)Nc1ccnc(n1)N
• InChI: InChI=1S/C18H24N6O2/c19-11-18(4-7-26-8-5-18)16(25)24-9-13(12-1-2-12)14(10-24)22-15-3-6-21-17(20)23-15/h3,6,12-14H,1-2,4-5,7-10H2,(H3,20,21,22,23)/t13-,14+/m1/s1
• InChIKey: CFUWGUZEHKCKNS-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.847616
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2037807
• LogD (pH = 7.4): -0.14793308
• Log P: 0.13441889
• 摩尔折射率: 98.4449 cm^3
• 极化性: 36.213943 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: 0.56
• LOG S: -2.54
• 极化表面积: 117.16 Å^2
• 可自由旋转的化学键: 4