2-{2-methyl-6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 733243
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(nc(nc(c1)CCN)C)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H26N6/c1-15-21-16(6-7-19)13-18(22-15)24-10-4-9-23(11-12-24)14-17-5-2-3-8-20-17/h2-3,5,8,13H,4,6-7,9-12,14,19H2,1H3
• InChIKey: SICHCUHOUBSZOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{2-methyl-6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-yl}ethanamine
• 别名: (2-{2-methyl-6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.682479
• LogD (pH = 7.4): -0.9702578
• Log P: 1.4170986
• 摩尔折射率: 97.5884 cm^3
• 极化性: 37.112812 Å^3
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: 0.49
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 5