5-(1H-indol-1-ylmethyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 730277
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)C
• InChI: InChI=1S/C20H21N7O/c1-21-20-22-10-14(11-23-20)12-26(2)19(28)17-9-16(24-25-17)13-27-8-7-15-5-3-4-6-18(15)27/h3-11H,12-13H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: XNTPEFWLRNKXSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(indol-1-ylmethyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-indol-1-ylmethyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.567621
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8790131
• LogD (pH = 7.4): 1.8778206
• Log P: 1.8807118
• 摩尔折射率: 110.1352 cm^3
• 极化性: 40.997337 Å^3
• 极化表面积: 91.73 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: 2
• Log P: 0.14
• LOG S: -3.37
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6