N4-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-6-methyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 542091
• 分子式: C20H26FN5
• 平均质量: 355.4523432
• 单一同位素质量: 355.21722408
• SMILES: n1c(c(c(nc1N)C)CC=C)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: C=CCc1c(NCC(c2ccc(cc2)F)N2CCCC2)nc(nc1C)N
• InChI: InChI=1S/C20H26FN5/c1-3-6-17-14(2)24-20(22)25-19(17)23-13-18(26-11-4-5-12-26)15-7-9-16(21)10-8-15/h3,7-10,18H,1,4-6,11-13H2,2H3,(H3,22,23,24,25)
• InChIKey: MHJMCRXQFKHFSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-6-methyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-6-methyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• 别名: 5-allyl-N~4~-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.008282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.86200297
• LogD (pH = 7.4): 2.0831125
• Log P: 3.5481563
• 摩尔折射率: 106.8141 cm^3
• 极化性: 38.94573 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.15
• LOG S: -4.07
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7