N-(oxolan-2-ylmethyl)-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}pyrimidin-2-amine

• ChemBase编号: 822096
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c([nH]c3c1cccc3)CCN(C2)Cc1cnc(nc1)NCC1OCCC1
• Canonical SMILES: C1COC(C1)CNc1ncc(cn1)CN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H25N5O/c1-2-6-19-17(5-1)18-14-26(8-7-20(18)25-19)13-15-10-22-21(23-11-15)24-12-16-4-3-9-27-16/h1-2,5-6,10-11,16,25H,3-4,7-9,12-14H2,(H,22,23,24)
• InChIKey: ZXMGLHQQMUCEJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}pyrimidin-2-amine
• IUPAC传统名: N-(oxolan-2-ylmethyl)-5-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}pyrimidin-2-amine
• 别名: N-(tetrahydro-2-furanylmethyl)-5-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-ylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.607282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1011775
• LogD (pH = 7.4): 2.0672958
• Log P: 2.1157086
• 摩尔折射率: 108.6561 cm^3
• 极化性: 41.73708 Å^3
• 极化表面积: 66.07 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: 2
• Log P: 1.43
• LOG S: -2.06
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 5