N4-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 506945
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(nc(nc2c1CCCC2)N)N[C@H](c1ncccc1C)C
• Canonical SMILES: Nc1nc(N[C@H](c2ncccc2C)C)c2c(n1)CCCC2
• InChI: InChI=1S/C16H21N5/c1-10-6-5-9-18-14(10)11(2)19-15-12-7-3-4-8-13(12)20-16(17)21-15/h5-6,9,11H,3-4,7-8H2,1-2H3,(H3,17,19,20,21)/t11-/m0/s1
• InChIKey: YPFMHWZFJJWPNO-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.517092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2481635
• LogD (pH = 7.4): 2.5719001
• Log P: 2.9634595
• 摩尔折射率: 86.403 cm^3
• 极化性: 31.434187 Å^3
• 极化表面积: 76.72 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: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -2.24
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3