6-[6-hydroxy-4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrazine-2-carboxamide

• ChemBase编号: 704084
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1c(C(=O)N)cncc1N1CC(CN(c2cc(ncc2)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ccnc(c1)C)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C16H20N6O2/c1-11-6-12(2-3-19-11)21-4-5-22(10-13(23)9-21)15-8-18-7-14(20-15)16(17)24/h2-3,6-8,13,23H,4-5,9-10H2,1H3,(H2,17,24)
• InChIKey: NCWFUTBJLLTLHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[6-hydroxy-4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[6-hydroxy-4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrazine-2-carboxamide
• 别名: 6-[6-hydroxy-4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.172179
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9493501
• LogD (pH = 7.4): -1.75006
• Log P: -0.5015044
• 摩尔折射率: 90.1384 cm^3
• 极化性: 33.262234 Å^3
• 极化表面积: 108.47 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: 5
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.07
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 3