5-(2,6-dimethoxyphenyl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1,2,4-triazin-3-amine

• ChemBase编号: 468016
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(c2c(OC)cccc2OC)nc(nnc1)NCC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CNc1nncc(n1)c1c(OC)cccc1OC
• InChI: InChI=1S/C20H29N5O3/c1-26-12-11-25-9-7-15(8-10-25)13-21-20-23-16(14-22-24-20)19-17(27-2)5-4-6-18(19)28-3/h4-6,14-15H,7-13H2,1-3H3,(H,21,23,24)
• InChIKey: XXTZNZMXJCXEPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1,2,4-triazin-3-amine
• 别名: 5-(2,6-dimethoxyphenyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.723648
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.843059
• LogD (pH = 7.4): -0.2710616
• Log P: 1.3796942
• 摩尔折射率: 111.7286 cm^3
• 极化性: 42.85609 Å^3
• 极化表面积: 81.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.04
• 极化表面积: 81.63 Å^2
• 可自由旋转的化学键: 6