N4-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 741644
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(c2c(nc1N)CCCC2)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: Nc1nc(NCC(c2cccnc2)N2CCOCC2)c2c(n1)CCCC2
• InChI: InChI=1S/C19H26N6O/c20-19-23-16-6-2-1-5-15(16)18(24-19)22-13-17(14-4-3-7-21-12-14)25-8-10-26-11-9-25/h3-4,7,12,17H,1-2,5-6,8-11,13H2,(H3,20,22,23,24)
• InChIKey: BWSHFSVNGHACSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.715382
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6547323
• LogD (pH = 7.4): 1.2195318
• Log P: 1.6597131
• 摩尔折射率: 104.1539 cm^3
• 极化性: 38.529198 Å^3
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -0.53
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 5