2-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase编号: 727141
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCOCC1)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C18H25N5O3/c24-17(13-23-18(25)16-2-1-5-22(16)14-19-23)21-6-3-15(4-7-21)12-20-8-10-26-11-9-20/h1-2,5,14-15H,3-4,6-13H2
• InChIKey: MUIQKMWNAZMBAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC传统名: 2-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• 别名: 2-{2-[4-(4-morpholinylmethyl)-1-piperidinyl]-2-oxoethyl}pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.611287
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0231786
• LogD (pH = 7.4): -1.278663
• Log P: -0.6831091
• 摩尔折射率: 97.2457 cm^3
• 极化性: 36.827553 Å^3
• 极化表面积: 70.38 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: 0
• Log P: -2.12
• LOG S: -1.32
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4