N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase编号: 741110
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nc(c2ccncc2)ccn1)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C18H19N5O2/c1-12-8-15(25-23-12)9-14-10-24-11-17(14)22-18-20-7-4-16(21-18)13-2-5-19-6-3-13/h2-8,14,17H,9-11H2,1H3,(H,20,21,22)/t14-,17+/m1/s1
• InChIKey: JWPDUQFYAOJPTH-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(pyridin-4-yl)pyrimidin-2-amine
• 别名: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-4-(4-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.010511
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2135428
• LogD (pH = 7.4): 1.2353503
• Log P: 1.2356347
• 摩尔折射率: 94.2569 cm^3
• 极化性: 36.162327 Å^3
• 极化表面积: 85.96 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: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -3.31
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5