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

• ChemBase编号: 697554
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: n1c(ncc2c1CCCC2NCC1CCCC1)c1cnccc1
• Canonical SMILES: C1CCC(C1)CNC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C19H24N4/c1-2-6-14(5-1)11-21-17-8-3-9-18-16(17)13-22-19(23-18)15-7-4-10-20-12-15/h4,7,10,12-14,17,21H,1-3,5-6,8-9,11H2
• InChIKey: MALAWBBRCHOPOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16483253
• LogD (pH = 7.4): 0.931618
• Log P: 3.144986
• 摩尔折射率: 102.1265 cm^3
• 极化性: 36.350563 Å^3
• 极化表面积: 50.7 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.77
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4