methyl({[(2R,5S)-5-[(1-methyl-1H-indazol-5-yl)methyl]oxolan-2-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 680329
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1n(c2c(c1)cc(C[C@H]1O[C@@H](CN(Cc3cnccc3)C)CC1)cc2)C
• Canonical SMILES: CN(Cc1cccnc1)C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C21H26N4O/c1-24(14-17-4-3-9-22-12-17)15-20-7-6-19(26-20)11-16-5-8-21-18(10-16)13-23-25(21)2/h3-5,8-10,12-13,19-20H,6-7,11,14-15H2,1-2H3/t19-,20+/m0/s1
• InChIKey: GBIUGQHNGCCLCB-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[(2R,5S)-5-[(1-methyl-1H-indazol-5-yl)methyl]oxolan-2-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: methyl({[(2R,5S)-5-[(1-methylindazol-5-yl)methyl]oxolan-2-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: N-methyl-1-{(2R*,5S*)-5-[(1-methyl-1H-indazol-5-yl)methyl]tetrahydrofuran-2-yl}-N-(pyridin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14423297
• LogD (pH = 7.4): 1.9112577
• Log P: 2.6351986
• 摩尔折射率: 114.9674 cm^3
• 极化性: 41.26814 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -1.4
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6