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

• ChemBase编号: 748380
• 分子式: C20H26N4
• 平均质量: 322.44724
• 单一同位素质量: 322.21574685
• SMILES: n1c(ncc2c1CCCC2NCC1CCCCC1)c1cnccc1
• Canonical SMILES: C1CCC(CC1)CNC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C20H26N4/c1-2-6-15(7-3-1)12-22-18-9-4-10-19-17(18)14-23-20(24-19)16-8-5-11-21-13-16/h5,8,11,13-15,18,22H,1-4,6-7,9-10,12H2
• InChIKey: IUTVDPFZUUPPIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-(cyclohexylmethyl)-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• 别名: N-(cyclohexylmethyl)-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): 0.25540668
• LogD (pH = 7.4): 1.3518572
• Log P: 3.5652251
• 摩尔折射率: 106.7275 cm^3
• 极化性: 38.196404 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: 3.39
• LOG S: -4.08
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4