5-(3-chlorophenyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase编号: 330070
• 分子式: C19H19ClN6
• 平均质量: 366.84736
• 单一同位素质量: 366.13597232
• SMILES: n1c2c(c(nc1CNc1nc(c3cc(Cl)ccc3)cnn1)C)CCCC2
• Canonical SMILES: Clc1cccc(c1)c1cnnc(n1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H19ClN6/c1-12-15-7-2-3-8-16(15)24-18(23-12)11-21-19-25-17(10-22-26-19)13-5-4-6-14(20)9-13/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,21,25,26)
• InChIKey: QMYDEUVIOVATJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chlorophenyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-chlorophenyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,2,4-triazin-3-amine
• 别名: 5-(3-chlorophenyl)-N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.012061
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4215648
• LogD (pH = 7.4): 3.4215593
• Log P: 3.4216638
• 摩尔折射率: 104.7319 cm^3
• 极化性: 39.500877 Å^3
• 极化表面积: 76.48 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: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -6.04
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 4