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

• ChemBase编号: 329245
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC1CCCC1
• Canonical SMILES: C1CCC(C1)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C18H22N4/c1-2-7-14(6-1)21-16-8-3-9-17-15(16)12-20-18(22-17)13-5-4-10-19-11-13/h4-5,10-12,14,16,21H,1-3,6-9H2
• InChIKey: RJZKPRHJDVSHNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-cyclopentyl-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• 别名: N-cyclopentyl-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): -0.46334487
• LogD (pH = 7.4): 0.7240248
• Log P: 2.8273103
• 摩尔折射率: 97.3957 cm^3
• 极化性: 34.504845 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.34
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3