(3R,4R)-1-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-4-cyclobutyl-3-methylpiperidin-4-ol

• ChemBase编号: 539791
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(nc(nc(n1)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C)N)Nc1cc(ccc1)C
• Canonical SMILES: Nc1nc(CN2CC[C@@]([C@@H](C2)C)(O)C2CCC2)nc(n1)Nc1cccc(c1)C
• InChI: InChI=1S/C21H30N6O/c1-14-5-3-8-17(11-14)23-20-25-18(24-19(22)26-20)13-27-10-9-21(28,15(2)12-27)16-6-4-7-16/h3,5,8,11,15-16,28H,4,6-7,9-10,12-13H2,1-2H3,(H3,22,23,24,25,26)/t15-,21+/m1/s1
• InChIKey: SOZZRBVBDPNZBA-VFNWGFHPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-4-cyclobutyl-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-4-cyclobutyl-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-({4-amino-6-[(3-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)-4-cyclobutyl-3-methylpiperidin-4-ol

理论计算性质

JChem

• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.793826
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.4827898
• LogD (pH = 7.4): 3.2460482
• Log P: 3.2734973
• 摩尔折射率: 113.2681 cm^3
• 极化性: 42.226635 Å^3

Provided by Chembridge

• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 1.86
• LOG S: -2.57