N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(pyrrolidin-1-yl)pyrazin-2-amine

• ChemBase编号: 500059
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(N2CCCC2)c(NCC2Cc3c(OC2)cc(cc3)OC)nccn1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNc1nccnc1N1CCCC1
• InChI: InChI=1S/C19H24N4O2/c1-24-16-5-4-15-10-14(13-25-17(15)11-16)12-22-18-19(21-7-6-20-18)23-8-2-3-9-23/h4-7,11,14H,2-3,8-10,12-13H2,1H3,(H,20,22)
• InChIKey: RUVBCUCCJPRPTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(pyrrolidin-1-yl)pyrazin-2-amine
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(pyrrolidin-1-yl)pyrazin-2-amine
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-pyrrolidin-1-ylpyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 18.481007
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3437238
• LogD (pH = 7.4): 2.3442175
• Log P: 2.344224
• 摩尔折射率: 99.4698 cm^3
• 极化性: 36.804623 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.08
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5