2-ethyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 364734
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)c1cnc(nc1)CC)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C16H21N5O/c1-3-15-17-8-11(9-18-15)16(22)21(2)10-14-12-6-4-5-7-13(12)19-20-14/h8-9H,3-7,10H2,1-2H3,(H,19,20)
• InChIKey: UJBBZPKHIOCDDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7438521
• LogD (pH = 7.4): 1.7439747
• Log P: 1.7439762
• 摩尔折射率: 86.1369 cm^3
• 极化性: 31.559849 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.22
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4