N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]-1H-indazole-3-carboxamide

• ChemBase编号: 858194
• 分子式: C20H24N6OS
• 平均质量: 396.50916
• 单一同位素质量: 396.17323042
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(Cc2cnc(nc2)SC)CCC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)CNC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C20H24N6OS/c1-28-20-22-10-15(11-23-20)13-26-8-4-5-14(12-26)9-21-19(27)18-16-6-2-3-7-17(16)24-25-18/h2-3,6-7,10-11,14H,4-5,8-9,12-13H2,1H3,(H,21,27)(H,24,25)
• InChIKey: XFMBINYWLIDUGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]-1H-indazole-3-carboxamide
• 别名: N-[(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.228826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6064242
• LogD (pH = 7.4): 2.1410153
• Log P: 2.2955995
• 摩尔折射率: 113.8283 cm^3
• 极化性: 43.893227 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 2.42
• LOG S: -4.99
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5