4-(5-aminopyridin-3-yl)-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 726340
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: c1(nc(c2c(n1)CCCC2)c1cc(N)cnc1)N(C)C
• Canonical SMILES: Nc1cncc(c1)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C15H19N5/c1-20(2)15-18-13-6-4-3-5-12(13)14(19-15)10-7-11(16)9-17-8-10/h7-9H,3-6,16H2,1-2H3
• InChIKey: MFYRAJWJTMYHOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-aminopyridin-3-yl)-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-(5-aminopyridin-3-yl)-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-(5-aminopyridin-3-yl)-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0713482
• LogD (pH = 7.4): 2.148132
• Log P: 2.1492128
• 摩尔折射率: 81.463 cm^3
• 极化性: 31.04676 Å^3
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.17
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 2