6-{1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 795169
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(N2CC(c3nc([nH]c(=O)c3)C)CCC2)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: CN(c1nc(N2CCCC(C2)c2cc(=O)[nH]c(n2)C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C20H28N6O/c1-13-21-17(11-18(27)22-13)14-7-6-10-26(12-14)19-15-8-4-5-9-16(15)23-20(24-19)25(2)3/h11,14H,4-10,12H2,1-3H3,(H,21,22,27)
• InChIKey: PFSYSQGPSLMKTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-{1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl}-2-methyl-3H-pyrimidin-4-one
• 别名: 6-{1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]piperidin-3-yl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.289861
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0204805
• LogD (pH = 7.4): 2.3202894
• Log P: 2.540212
• 摩尔折射率: 109.4998 cm^3
• 极化性: 39.639393 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.36
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3