N-methyl-3-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}pyridin-2-amine

• ChemBase编号: 353190
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(c(nccc1)NC)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: CNc1ncccc1CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H24N4O/c1-19-18-15(6-4-10-21-18)12-22(14-17-8-5-11-23-17)13-16-7-2-3-9-20-16/h2-4,6-7,9-10,17H,5,8,11-14H2,1H3,(H,19,21)
• InChIKey: LBJBGULQJLEWGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}pyridin-2-amine
• IUPAC传统名: N-methyl-3-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}pyridin-2-amine
• 别名: N-methyl-3-{[(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8168295
• LogD (pH = 7.4): 1.7322288
• Log P: 1.7710674
• 摩尔折射率: 93.1393 cm^3
• 极化性: 35.48444 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -0.76
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7