3-(2-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-oxoethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 504761
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)Cn1cnc2c(c1=O)cccc2)Cc1ccncc1
• InChI: InChI=1S/C23H27N5O2/c1-2-26(14-18-9-11-24-12-10-18)19-6-5-13-27(15-19)22(29)16-28-17-25-21-8-4-3-7-20(21)23(28)30/h3-4,7-12,17,19H,2,5-6,13-16H2,1H3
• InChIKey: UBDLAGCVGZRJEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-oxoethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(2-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-oxoethyl)quinazolin-4-one
• 别名: 3-(2-{3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}-2-oxoethyl)-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 16.223852
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4742199
• LogD (pH = 7.4): 0.27654794
• Log P: 1.4146284
• 摩尔折射率: 117.9309 cm^3
• 极化性: 44.09491 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -1.39
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5