2-(ethylamino)-N-[(4-hydroxyazepan-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 663648
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1(C(=O)NCC2(CCNCCC2)O)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C14H23N5O2/c1-2-16-13-17-8-11(9-18-13)12(20)19-10-14(21)4-3-6-15-7-5-14/h8-9,15,21H,2-7,10H2,1H3,(H,19,20)(H,16,17,18)
• InChIKey: IXTCJWBGCRGYKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[(4-hydroxyazepan-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[(4-hydroxyazepan-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[(4-hydroxy-4-azepanyl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.598376
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.1798224
• LogD (pH = 7.4): -3.330766
• Log P: -0.9727885
• 摩尔折射率: 82.5687 cm^3
• 极化性: 30.539618 Å^3
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.96
• LOG S: -1.83
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 5