N-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-N-methyl-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 466553
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: c1(ncc(CN(C2Cc3c(C2)cccc3)C)cn1)c1occc1
• Canonical SMILES: CN(C1Cc2c(C1)cccc2)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H19N3O/c1-22(17-9-15-5-2-3-6-16(15)10-17)13-14-11-20-19(21-12-14)18-7-4-8-23-18/h2-8,11-12,17H,9-10,13H2,1H3
• InChIKey: FMDHXFLBRWZRSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-N-methyl-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: N-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-N-methyl-2,3-dihydro-1H-inden-2-amine
• 别名: 2,3-dihydro-1H-inden-2-yl{[2-(2-furyl)pyrimidin-5-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46541977
• LogD (pH = 7.4): 2.2261462
• Log P: 3.4783776
• 摩尔折射率: 101.4144 cm^3
• 极化性: 35.153503 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.17
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4