5-ethyl-4-{4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepan-1-yl}pyrimidin-2-amine

• ChemBase编号: 535849
• 分子式: C18H32N6
• 平均质量: 332.48688
• 单一同位素质量: 332.26884505
• SMILES: n1c(N2CCN(CCCN3CCCC3)CCC2)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCCN(CC1)CCCN1CCCC1)N
• InChI: InChI=1S/C18H32N6/c1-2-16-15-20-18(19)21-17(16)24-12-6-11-23(13-14-24)10-5-9-22-7-3-4-8-22/h15H,2-14H2,1H3,(H2,19,20,21)
• InChIKey: QLUXSKNIGLWNRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-{4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepan-1-yl}pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-{4-[3-(pyrrolidin-1-yl)propyl]-1,4-diazepan-1-yl}pyrimidin-2-amine
• 别名: 5-ethyl-4-[4-(3-pyrrolidin-1-ylpropyl)-1,4-diazepan-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.561028
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.0982327
• LogD (pH = 7.4): -0.82672226
• Log P: 1.951568
• 摩尔折射率: 103.094 cm^3
• 极化性: 38.11464 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.52
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 6