4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 636902
• 分子式: C17H20N8
• 平均质量: 336.3943
• 单一同位素质量: 336.18109268
• SMILES: c1(ncnn1C)c1nc(ncc1)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CNc2nccc(n2)c2ncnn2C)nc2c1CCCC2
• InChI: InChI=1S/C17H20N8/c1-11-12-5-3-4-6-13(12)23-15(22-11)9-19-17-18-8-7-14(24-17)16-20-10-21-25(16)2/h7-8,10H,3-6,9H2,1-2H3,(H,18,19,24)
• InChIKey: MYKNWNDOJPNYIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.072558
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0036635
• LogD (pH = 7.4): 2.004182
• Log P: 2.0041897
• 摩尔折射率: 118.1067 cm^3
• 极化性: 35.54647 Å^3
• 极化表面积: 94.3 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: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.99
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4