2-({[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl](methyl)amino}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 417418
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1c(N2CCC(N(Cc3[nH]c(=O)c4c(n3)cccc4)C)CC2)cc(nc1N)C
• Canonical SMILES: CN(C1CCN(CC1)c1cc(C)nc(n1)N)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H25N7O/c1-13-11-18(25-20(21)22-13)27-9-7-14(8-10-27)26(2)12-17-23-16-6-4-3-5-15(16)19(28)24-17/h3-6,11,14H,7-10,12H2,1-2H3,(H2,21,22,25)(H,23,24,28)
• InChIKey: OCKPSTVKZWIEBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl](methyl)amino}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-({[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl](methyl)amino}methyl)-3H-quinazolin-4-one
• 别名: 2-{[[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-4-yl](methyl)amino]methyl}quinazolin-4(3H)-one

理论计算性质

JChem

• 摩尔折射率: 112.9842 cm^3
• 极化性: 40.520546 Å^3
• 极化表面积: 99.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.675625
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2786462
• LogD (pH = 7.4): 0.32063085
• Log P: 1.1031702

Provided by Chembridge

• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.29