N,N-dimethyl-6-{[(4-methyl-1,4-oxazepan-6-yl)methyl]amino}pyrazine-2-carboxamide

• ChemBase编号: 862696
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1(C(=O)N(C)C)nc(NCC2CN(CCOC2)C)cnc1
• Canonical SMILES: CN1CCOCC(C1)CNc1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C14H23N5O2/c1-18(2)14(20)12-7-15-8-13(17-12)16-6-11-9-19(3)4-5-21-10-11/h7-8,11H,4-6,9-10H2,1-3H3,(H,16,17)
• InChIKey: YENSTCUBYHACRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{[(4-methyl-1,4-oxazepan-6-yl)methyl]amino}pyrazine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-6-{[(4-methyl-1,4-oxazepan-6-yl)methyl]amino}pyrazine-2-carboxamide
• 别名: N,N-dimethyl-6-{[(4-methyl-1,4-oxazepan-6-yl)methyl]amino}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.043356
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.41574
• LogD (pH = 7.4): -1.6438009
• Log P: -0.8570907
• 摩尔折射率: 82.4023 cm^3
• 极化性: 30.612106 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.33
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4