N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(4-methylpiperazine-1-carbonyl)pyrazin-2-amine

• ChemBase编号: 521112
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)N2CCN(CC2)C)nc(NCC2Cc3c(OC2)cccc3)cnc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cncc(n1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H25N5O2/c1-24-6-8-25(9-7-24)20(26)17-12-21-13-19(23-17)22-11-15-10-16-4-2-3-5-18(16)27-14-15/h2-5,12-13,15H,6-11,14H2,1H3,(H,22,23)
• InChIKey: OFEDRVVJXMUWSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(4-methylpiperazine-1-carbonyl)pyrazin-2-amine
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(4-methylpiperazine-1-carbonyl)pyrazin-2-amine
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-[(4-methylpiperazin-1-yl)carbonyl]pyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 18.096642
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24250028
• LogD (pH = 7.4): 0.8552234
• Log P: 0.9245587
• 摩尔折射率: 105.2734 cm^3
• 极化性: 39.361275 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 1.25
• LOG S: -2.95
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4