6-methyl-5-(prop-2-en-1-yl)-N4-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 857775
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(c(c(nc1N)C)CC=C)NCc1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: C=CCc1c(NCc2ccc(cc2)C(=O)N2CCCC2)nc(nc1C)N
• InChI: InChI=1S/C20H25N5O/c1-3-6-17-14(2)23-20(21)24-18(17)22-13-15-7-9-16(10-8-15)19(26)25-11-4-5-12-25/h3,7-10H,1,4-6,11-13H2,2H3,(H3,21,22,23,24)
• InChIKey: CFSVPVXVUWSSRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-(prop-2-en-1-yl)-N4-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-5-(prop-2-en-1-yl)-N4-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}pyrimidine-2,4-diamine
• 别名: 5-allyl-6-methyl-N~4~-[4-(pyrrolidin-1-ylcarbonyl)benzyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.001795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8057012
• LogD (pH = 7.4): 1.9974582
• Log P: 2.625035
• 摩尔折射率: 107.7802 cm^3
• 极化性: 38.757862 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.87
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6