4-ethoxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 695662
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1c(nccc1OCC)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CCOc1ccnc(n1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C16H21N5O/c1-3-22-15-8-9-17-16(21-15)18-10-14-19-11(2)12-6-4-5-7-13(12)20-14/h8-9H,3-7,10H2,1-2H3,(H,17,18,21)
• InChIKey: VCGMMCCSMASRLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethoxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-ethoxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidin-2-amine
• 别名: 4-ethoxy-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.047757
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6690028
• LogD (pH = 7.4): 2.7282853
• Log P: 2.7291028
• 摩尔折射率: 86.8249 cm^3
• 极化性: 31.938364 Å^3
• 极化表面积: 72.82 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: 1
• Log P: 3.05
• LOG S: -3.99
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 5