2-(pyridin-3-yl)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 386527
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: n1c(ncc2c1CCCC2NCc1cnccc1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)CNC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C19H19N5/c1-6-17(22-11-14-4-2-8-20-10-14)16-13-23-19(24-18(16)7-1)15-5-3-9-21-12-15/h2-5,8-10,12-13,17,22H,1,6-7,11H2
• InChIKey: QMXSTGQHMWHEHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 2-(pyridin-3-yl)-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-5-amine
• 别名: 2-(3-pyridinyl)-N-(3-pyridinylmethyl)-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6146142
• LogD (pH = 7.4): 1.147069
• Log P: 2.0431218
• 摩尔折射率: 103.4382 cm^3
• 极化性: 36.558098 Å^3
• 极化表面积: 63.59 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -3.09
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4