1-methyl-4-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-diazepane

• ChemBase编号: 357487
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(C(=O)N2CCN(CCC2)C)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C17H21N5O/c1-13-15(17(23)22-8-4-7-21(2)9-10-22)12-19-16(20-13)14-5-3-6-18-11-14/h3,5-6,11-12H,4,7-10H2,1-2H3
• InChIKey: BLMFUGIMMYHGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-methyl-4-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-diazepane
• 别名: 1-methyl-4-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6533291
• LogD (pH = 7.4): 0.057019614
• Log P: 0.51426667
• 摩尔折射率: 100.3553 cm^3
• 极化性: 34.3673 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.21
• LOG S: -2.96
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2