N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 521869
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C17H25N5O2/c1-10-15(11(2)19-17(24)18-10)16(23)22(3)9-14-12-7-5-4-6-8-13(12)20-21-14/h10H,4-9H2,1-3H3,(H,20,21)(H2,18,19,24)
• InChIKey: UPCFSQHLYNJVBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,4,6-trimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.703501
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5479443
• LogD (pH = 7.4): 0.54805356
• Log P: 0.5480569
• 摩尔折射率: 93.5603 cm^3
• 极化性: 34.642807 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.89
• LOG S: -3.23
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3