N-[(3S,4R)-1-(2,6-diaminopyrimidin-4-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 633489
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: N1(c2nc(nc(c2)N)N)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)c1cc(N)nc(n1)N
• InChI: InChI=1S/C17H22N6O/c1-10-3-5-12(6-4-10)13-8-23(9-14(13)20-11(2)24)16-7-15(18)21-17(19)22-16/h3-7,13-14H,8-9H2,1-2H3,(H,20,24)(H4,18,19,21,22)/t13-,14+/m0/s1
• InChIKey: QASUXOIOFFYODZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2,6-diaminopyrimidin-4-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2,6-diaminopyrimidin-4-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(2,6-diamino-4-pyrimidinyl)-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.377149
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.0015167694
• LogD (pH = 7.4): 1.2866529
• Log P: 1.4642421
• 摩尔折射率: 96.6375 cm^3
• 极化性: 34.84347 Å^3
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.99
• LOG S: -3.28
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 3