N-ethyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 818863
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(N1CCN(c2c(C)cccc2)CCC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H25N5O/c1-3-20-19-21-13-16(14-22-19)18(25)24-10-6-9-23(11-12-24)17-8-5-4-7-15(17)2/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H,20,21,22)
• InChIKey: KDADJRHHKCRVGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.321129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0409393
• LogD (pH = 7.4): 2.1658711
• Log P: 2.1677208
• 摩尔折射率: 102.9377 cm^3
• 极化性: 37.17581 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.6
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4