4-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-(propan-2-yl)pyrrolidine-1-carbonyl]oxane-4-carbonitrile

• ChemBase编号: 366843
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)C2(C#N)CCOCC2)C[C@@H]([C@H](C1)Nc1nc(ncc1)C)C(C)C
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1C[C@@H]([C@H](C1)C(C)C)Nc1ccnc(n1)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)15-10-24(18(25)19(12-20)5-8-26-9-6-19)11-16(15)23-17-4-7-21-14(3)22-17/h4,7,13,15-16H,5-6,8-11H2,1-3H3,(H,21,22,23)/t15-,16+/m1/s1
• InChIKey: WBUIKMHIFHQDOK-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.920116
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3767151
• LogD (pH = 7.4): 1.242937
• Log P: 1.2834936
• 摩尔折射率: 100.2251 cm^3
• 极化性: 37.535675 Å^3
• 极化表面积: 91.14 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: 1
• Log P: 1.24
• LOG S: -3.13
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 4