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

• ChemBase编号: 590895
• 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(Cc2ccncc2)CCC1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C18H26N6/c1-15-21-17(3-6-19)13-18(22-15)24-10-2-9-23(11-12-24)14-16-4-7-20-8-5-16/h4-5,7-8,13H,2-3,6,9-12,14,19H2,1H3
• InChIKey: AEISRPBKTFLTMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{2-methyl-6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-yl}ethanamine
• 别名: (2-{2-methyl-6-[4-(pyridin-4-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): -4.5866976
• LogD (pH = 7.4): -1.6963286
• Log P: 1.2579882
• 摩尔折射率: 98.1106 cm^3
• 极化性: 37.111706 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