(3S)-N,N-dimethyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}azepan-3-amine

• ChemBase编号: 469091
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(ncc(CN2C[C@@H](N(C)C)CCCC2)cn1)c1ncccc1
• Canonical SMILES: CN([C@H]1CCCCN(C1)Cc1cnc(nc1)c1ccccn1)C
• InChI: InChI=1S/C18H25N5/c1-22(2)16-7-4-6-10-23(14-16)13-15-11-20-18(21-12-15)17-8-3-5-9-19-17/h3,5,8-9,11-12,16H,4,6-7,10,13-14H2,1-2H3/t16-/m0/s1
• InChIKey: BPZUDGNOIZOCHF-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}azepan-3-amine
• 别名: (3S)-N,N-dimethyl-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]azepan-3-amine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.4677476
• LogD (pH = 7.4): 0.029308379
• Log P: 2.3402798
• 摩尔折射率: 103.9785 cm^3
• 极化性: 36.85253 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 1.6
• LOG S: -1.83
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5