N-[(3S,4R)-1-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 495738
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c1(nc(nc(n1)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C)N)Nc1cc(ccc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1nc(N)nc(n1)Nc1cccc(c1)C
• InChI: InChI=1S/C20H29N7O/c1-12(2)16-9-27(10-17(16)22-14(4)28)11-18-24-19(21)26-20(25-18)23-15-7-5-6-13(3)8-15/h5-8,12,16-17H,9-11H2,1-4H3,(H,22,28)(H3,21,23,24,25,26)/t16-,17+/m0/s1
• InChIKey: KUQSIKPZNUJEBD-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-4-isopropylpyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.805926
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.0639608
• LogD (pH = 7.4): 2.7011597
• Log P: 2.7200592
• 摩尔折射率: 112.221 cm^3
• 极化性: 41.706676 Å^3
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.11
• LOG S: -2.94
• 极化表面积: 109.06 Å^2
• 可自由旋转的化学键: 6