{[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 436893
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1cnc(nc1)c1occc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C18H21N5O/c1-23(12-16-14-5-2-3-6-15(14)21-22-16)11-13-9-19-18(20-10-13)17-7-4-8-24-17/h4,7-10H,2-3,5-6,11-12H2,1H3,(H,21,22)
• InChIKey: POGSEQAYUUMWCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: 1-[2-(2-furyl)pyrimidin-5-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.422793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9251899
• LogD (pH = 7.4): 2.652355
• Log P: 2.6770763
• 摩尔折射率: 104.3585 cm^3
• 极化性: 35.62081 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.7
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5