N4-[2-(pyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 344096
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: n1c(c2c(nc1N)CCCC2)NCCN1CCCC1
• Canonical SMILES: Nc1nc(NCCN2CCCC2)c2c(n1)CCCC2
• InChI: InChI=1S/C14H23N5/c15-14-17-12-6-2-1-5-11(12)13(18-14)16-7-10-19-8-3-4-9-19/h1-10H2,(H3,15,16,17,18)
• InChIKey: MNLMFDRCFKBDHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(pyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-[2-(pyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.716219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.947278
• LogD (pH = 7.4): 0.068202786
• Log P: 1.7174433
• 摩尔折射率: 80.4945 cm^3
• 极化性: 29.14114 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -1.84
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4